2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone

C119H126F3N19O5S4 — CID 162013718

IUPAC2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone
SMILESCCc1cccc(-c2cc(CC)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)c1.CCc1cccc(-c2cc(CC)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4cccnc4CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ccsc4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1CC(C)C)C2
InChIInChI=1S/C27H25FN4O.C26H24FN3OS.C23H28N4OS.C22H25FN4OS.C21H24N4OS/c1-19-16-22(9-10-23(19)28)25-17-26(21-6-3-2-4-7-21)32(30-25)18-27(33)31-14-11-20-8-5-13-29-24(20)12-15-31;1-18-15-21(7-8-22(18)27)23-16-24(19-5-3-2-4-6-19)30(28-23)17-26(31)29-12-9-20-11-14-32-25(20)10-13-29;1-4-17-7-6-8-18(13-17)21-14-19(5-2)27(25-21)15-23(28)26-11-9-20-22(10-12-26)29-16(3)24-20;1-13(2)7-17-9-19(16-5-6-18(23)14(3)8-16)25-27(17)12-22(28)26-10-20-21(11-26)29-15(4)24-20;1-4-15-7-6-8-16(9-15)18-10-17(5-2)25(23-18)13-21(26)24-11-19-20(12-24)27-14(3)22-19/h2-10,13,16-17H,11-12,14-15,18H2,1H3;2-8,11,14-16H,9-10,12-13,17H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;5-6,8-9,13H,7,10-12H2,1-4H3;6-10H,4-5,11-13H2,1-3H3
InChIKeyYTVAEETZKGIPBM-UHFFFAOYSA-N
MW2087.71 g/mol
LogP22.59
Rot. Bonds23

About 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone

2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone (PubChem CID 162013718) has the molecular formula C119H126F3N19O5S4 and a molecular weight of 2087.71 g/mol. Its IUPAC name is 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone
PubChem CID162013718
Molecular FormulaC119H126F3N19O5S4
Molecular Weight2087.71 g/mol
Exact Mass2085.90
IUPAC Name2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone
SMILESCCc1cccc(-c2cc(CC)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)c1.CCc1cccc(-c2cc(CC)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4cccnc4CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ccsc4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1CC(C)C)C2
InChIInChI=1S/C27H25FN4O.C26H24FN3OS.C23H28N4OS.C22H25FN4OS.C21H24N4OS/c1-19-16-22(9-10-23(19)28)25-17-26(21-6-3-2-4-7-21)32(30-25)18-27(33)31-14-11-20-8-5-13-29-24(20)12-15-31;1-18-15-21(7-8-22(18)27)23-16-24(19-5-3-2-4-6-19)30(28-23)17-26(31)29-12-9-20-11-14-32-25(20)10-13-29;1-4-17-7-6-8-18(13-17)21-14-19(5-2)27(25-21)15-23(28)26-11-9-20-22(10-12-26)29-16(3)24-20;1-13(2)7-17-9-19(16-5-6-18(23)14(3)8-16)25-27(17)12-22(28)26-10-20-21(11-26)29-15(4)24-20;1-4-15-7-6-8-16(9-15)18-10-17(5-2)25(23-18)13-21(26)24-11-19-20(12-24)27-14(3)22-19/h2-10,13,16-17H,11-12,14-15,18H2,1H3;2-8,11,14-16H,9-10,12-13,17H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;5-6,8-9,13H,7,10-12H2,1-4H3;6-10H,4-5,11-13H2,1-3H3
InChIKeyYTVAEETZKGIPBM-UHFFFAOYSA-N
XLogP22.59
TPSA242.21 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002087.71
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone with MolForge

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Related Compounds

1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5,6-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(5,6-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5,6-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
CID 157803095
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 158859093
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4,5-dimethyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone
CID 159462936
2-[3-[4-(Difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 160127728
2-[5-Ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone
CID 160446024
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone
CID 160915232
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-propan-2-ylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 161530879

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone?
The IUPAC name of 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone (CID 162013718) is 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone.
What is the SMILES notation for 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone?
The canonical SMILES for 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone is CCc1cccc(-c2cc(CC)n(CC(=O)N3CCc4nc(C)sc4CC3)n2)c1.CCc1cccc(-c2cc(CC)n(CC(=O)N3Cc4nc(C)sc4C3)n2)c1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4cccnc4CC3)n2)ccc1F.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4ccsc4CC3)n2)ccc1F.Cc1nc2c(s1)CN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)cc1CC(C)C)C2.
What is the InChIKey of 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone?
The InChIKey is YTVAEETZKGIPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O.C26H24FN3OS.C23H28N4OS.C22H25FN4OS.C21H24N4OS/c1-19-16-22(9-10-23(19)28)25-17-26(21-6-3-2-4-7-21)32(30-25)18-27(33)31-14-11-20-8-5-13-29-24(20)12-15-31;1-18-15-21(7-8-22(18)27)23-16-24(19-5-3-2-4-6-19)30(28-23)17-26(31)29-12-9-20-11-14-32-25(20)10-13-29;1-4-17-7-6-8-18(13-17)21-14-19(5-2)27(25-21)15-23(28)26-11-9-20-22(10-12-26)29-16(3)24-20;1-13(2)7-17-9-19(16-5-6-18(23)14(3)8-16)25-27(17)12-22(28)26-10-20-21(11-26)29-15(4)24-20;1-4-15-7-6-8-16(9-15)18-10-17(5-2)25(23-18)13-21(26)24-11-19-20(12-24)27-14(3)22-19/h2-10,13,16-17H,11-12,14-15,18H2,1H3;2-8,11,14-16H,9-10,12-13,17H2,1H3;6-8,13-14H,4-5,9-12,15H2,1-3H3;5-6,8-9,13H,7,10-12H2,1-4H3;6-10H,4-5,11-13H2,1-3H3.
What are the key properties of 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone?
2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone has a molecular weight of 2087.71 g/mol, XLogP of 22.59, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(3-ethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4,5,7,8-tetrahydrothieno[2,3-d]azepin-6-yl)ethanone is sourced from PubChem (CID 162013718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).