(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C251H233N27O25S3Se — CID 161453574

IUPAC(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCC(C)CCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCCCCCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCN(CCCC)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.CN(C)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[nH]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[se]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)o4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)s4)ccc32)cc1
InChIInChI=1S/C36H40N4O3.C32H35N3O3S.C31H26N4O3.C31H25N3O4.C31H25N3O3S.C31H25N3O3Se.C30H28N4O3.C29H29N3O3S/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31;1-2-3-4-5-6-10-19-34-20-11-12-23-21-24(15-17-28(23)34)29-18-16-26(39-29)22-27-30(32(37)38)33-35(31(27)36)25-13-8-7-9-14-25;1-20-9-13-24(14-10-20)34-17-5-6-22-18-21(11-16-28(22)34)27-15-12-23(32-27)19-26-29(31(37)38)33-35(30(26)36)25-7-3-2-4-8-25;3*1-20-9-12-23(13-10-20)33-17-5-6-21-18-22(11-15-27(21)33)28-16-14-25(38-28)19-26-29(31(36)37)32-34(30(26)35)24-7-3-2-4-8-24;1-32(2)23-14-16-24(17-15-23)33-19-7-9-22-20-21(13-18-27(22)33)8-6-12-26-28(30(36)37)31-34(29(26)35)25-10-4-3-5-11-25;1-19(2)14-16-31-15-6-7-20-17-21(10-12-25(20)31)26-13-11-23(36-26)18-24-27(29(34)35)30-32(28(24)33)22-8-4-3-5-9-22/h7-10,12,14-22,26H,3-6,11,13,23-25H2,1-2H3,(H,42,43);7-9,13-18,21-22H,2-6,10-12,19-20H2,1H3,(H,37,38);2-4,7-16,18-19,32H,5-6,17H2,1H3,(H,37,38);3*2-4,7-16,18-19H,5-6,17H2,1H3,(H,36,37);3-6,8,10-18,20H,7,9,19H2,1-2H3,(H,36,37);3-5,8-13,17-19H,6-7,14-16H2,1-2H3,(H,34,35)/b12-10+,32-16-;27-22-;4*26-19-;8-6+,26-12-;24-18-
InChIKeyWAVVAVNMNDIZIR-DRVRIQDESA-N
MW4202.95 g/mol
LogP50.86
Rot. Bonds56

About (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 161453574) has the molecular formula C251H233N27O25S3Se and a molecular weight of 4202.95 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID161453574
Molecular FormulaC251H233N27O25S3Se
Molecular Weight4202.95 g/mol
Exact Mass4200.61
IUPAC Name(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCC(C)CCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCCCCCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCN(CCCC)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.CN(C)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[nH]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[se]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)o4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)s4)ccc32)cc1
InChIInChI=1S/C36H40N4O3.C32H35N3O3S.C31H26N4O3.C31H25N3O4.C31H25N3O3S.C31H25N3O3Se.C30H28N4O3.C29H29N3O3S/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31;1-2-3-4-5-6-10-19-34-20-11-12-23-21-24(15-17-28(23)34)29-18-16-26(39-29)22-27-30(32(37)38)33-35(31(27)36)25-13-8-7-9-14-25;1-20-9-13-24(14-10-20)34-17-5-6-22-18-21(11-16-28(22)34)27-15-12-23(32-27)19-26-29(31(37)38)33-35(30(26)36)25-7-3-2-4-8-25;3*1-20-9-12-23(13-10-20)33-17-5-6-21-18-22(11-15-27(21)33)28-16-14-25(38-28)19-26-29(31(36)37)32-34(30(26)35)24-7-3-2-4-8-24;1-32(2)23-14-16-24(17-15-23)33-19-7-9-22-20-21(13-18-27(22)33)8-6-12-26-28(30(36)37)31-34(29(26)35)25-10-4-3-5-11-25;1-19(2)14-16-31-15-6-7-20-17-21(10-12-25(20)31)26-13-11-23(36-26)18-24-27(29(34)35)30-32(28(24)33)22-8-4-3-5-9-22/h7-10,12,14-22,26H,3-6,11,13,23-25H2,1-2H3,(H,42,43);7-9,13-18,21-22H,2-6,10-12,19-20H2,1H3,(H,37,38);2-4,7-16,18-19,32H,5-6,17H2,1H3,(H,37,38);3*2-4,7-16,18-19H,5-6,17H2,1H3,(H,36,37);3-6,8,10-18,20H,7,9,19H2,1-2H3,(H,36,37);3-5,8-13,17-19H,6-7,14-16H2,1-2H3,(H,34,35)/b12-10+,32-16-;27-22-;4*26-19-;8-6+,26-12-;24-18-
InChIKeyWAVVAVNMNDIZIR-DRVRIQDESA-N
XLogP50.86
TPSA621.09 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds56
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004202.95
LogP ≤ 550.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Analyze (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 161453574) is (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is CC(C)CCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCCCCCN1CCCc2cc(-c3ccc(/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)s3)ccc21.CCCCN(CCCC)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.CN(C)c1ccc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[nH]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)[se]4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)o4)ccc32)cc1.Cc1ccc(N2CCCc3cc(-c4ccc(/C=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)s4)ccc32)cc1.
What is the InChIKey of (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is WAVVAVNMNDIZIR-DRVRIQDESA-N. The full InChI is InChI=1S/C36H40N4O3.C32H35N3O3S.C31H26N4O3.C31H25N3O4.C31H25N3O3S.C31H25N3O3Se.C30H28N4O3.C29H29N3O3S/c1-3-5-23-38(24-6-4-2)29-18-20-30(21-19-29)39-25-11-13-28-26-27(17-22-33(28)39)12-10-16-32-34(36(42)43)37-40(35(32)41)31-14-8-7-9-15-31;1-2-3-4-5-6-10-19-34-20-11-12-23-21-24(15-17-28(23)34)29-18-16-26(39-29)22-27-30(32(37)38)33-35(31(27)36)25-13-8-7-9-14-25;1-20-9-13-24(14-10-20)34-17-5-6-22-18-21(11-16-28(22)34)27-15-12-23(32-27)19-26-29(31(37)38)33-35(30(26)36)25-7-3-2-4-8-25;3*1-20-9-12-23(13-10-20)33-17-5-6-21-18-22(11-15-27(21)33)28-16-14-25(38-28)19-26-29(31(36)37)32-34(30(26)35)24-7-3-2-4-8-24;1-32(2)23-14-16-24(17-15-23)33-19-7-9-22-20-21(13-18-27(22)33)8-6-12-26-28(30(36)37)31-34(29(26)35)25-10-4-3-5-11-25;1-19(2)14-16-31-15-6-7-20-17-21(10-12-25(20)31)26-13-11-23(36-26)18-24-27(29(34)35)30-32(28(24)33)22-8-4-3-5-9-22/h7-10,12,14-22,26H,3-6,11,13,23-25H2,1-2H3,(H,42,43);7-9,13-18,21-22H,2-6,10-12,19-20H2,1H3,(H,37,38);2-4,7-16,18-19,32H,5-6,17H2,1H3,(H,37,38);3*2-4,7-16,18-19H,5-6,17H2,1H3,(H,36,37);3-6,8,10-18,20H,7,9,19H2,1-2H3,(H,36,37);3-5,8-13,17-19H,6-7,14-16H2,1-2H3,(H,34,35)/b12-10+,32-16-;27-22-;4*26-19-;8-6+,26-12-;24-18-.
What are the key properties of (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
(4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 4202.95 g/mol, XLogP of 50.86, 56 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-[1-[4-(dibutylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]furan-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-1H-pyrrol-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]selenophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[[5-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 161453574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).