4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride

C105H119ClFN19O2 — CID 163494757

IUPAC4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride
SMILESC1=Cc2cc(C3NC4=C(C5=C3CCCC5)C3C=NNC3C=C4)cnc2CC1.C=C/C=C(O)\C=C\C1NC2=C(C(C)=C1CCC)C1C=NNC1C=C2.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CCCc1c(-c2ccc(O)cc2)nc2c(c1C)C1C=NNC1C=C2.Cl.F.[H]/N=C/c1cc(/N=C(\C2=CCCCC2)C2=NCCc3ccccc32)ccc1N
InChIInChI=1S/2C23H24N4.C20H21N3O.C20H25N3O.C19H23N5.ClH.FH/c1-4-8-19-14(5-1)11-15(12-24-19)23-17-7-3-2-6-16(17)22-18-13-25-27-20(18)9-10-21(22)26-23;24-15-18-14-19(10-11-21(18)25)27-22(17-7-2-1-3-8-17)23-20-9-5-4-6-16(20)12-13-26-23;1-3-4-15-12(2)19-16-11-21-23-17(16)9-10-18(19)22-20(15)13-5-7-14(24)8-6-13;1-4-6-14(24)8-9-17-15(7-5-2)13(3)20-16-12-21-23-18(16)10-11-19(20)22-17;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;;/h1,5,9-13,18,20,23,26-27H,2-4,6-8H2;4-7,9-11,14-15,24H,1-3,8,12-13,25H2;5-11,16-17,23-24H,3-4H2,1-2H3;4,6,8-12,16-18,22-24H,1,5,7H2,2-3H3;6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);2*1H/b;24-15+,27-22+;;9-8+,14-6+;;;
InChIKeyYCTVSLNGHAJHPT-KPQBPIBISA-N
MW1733.69 g/mol
LogP21.32
Rot. Bonds19

About 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride

4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride (PubChem CID 163494757) has the molecular formula C105H119ClFN19O2 and a molecular weight of 1733.69 g/mol. Its IUPAC name is 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride.

Molecular Properties

Compound Name4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride
PubChem CID163494757
Molecular FormulaC105H119ClFN19O2
Molecular Weight1733.69 g/mol
Exact Mass1731.95
IUPAC Name4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride
SMILESC1=Cc2cc(C3NC4=C(C5=C3CCCC5)C3C=NNC3C=C4)cnc2CC1.C=C/C=C(O)\C=C\C1NC2=C(C(C)=C1CCC)C1C=NNC1C=C2.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CCCc1c(-c2ccc(O)cc2)nc2c(c1C)C1C=NNC1C=C2.Cl.F.[H]/N=C/c1cc(/N=C(\C2=CCCCC2)C2=NCCc3ccccc32)ccc1N
InChIInChI=1S/2C23H24N4.C20H21N3O.C20H25N3O.C19H23N5.ClH.FH/c1-4-8-19-14(5-1)11-15(12-24-19)23-17-7-3-2-6-16(17)22-18-13-25-27-20(18)9-10-21(22)26-23;24-15-18-14-19(10-11-21(18)25)27-22(17-7-2-1-3-8-17)23-20-9-5-4-6-16(20)12-13-26-23;1-3-4-15-12(2)19-16-11-21-23-17(16)9-10-18(19)22-20(15)13-5-7-14(24)8-6-13;1-4-6-14(24)8-9-17-15(7-5-2)13(3)20-16-12-21-23-18(16)10-11-19(20)22-17;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;;/h1,5,9-13,18,20,23,26-27H,2-4,6-8H2;4-7,9-11,14-15,24H,1-3,8,12-13,25H2;5-11,16-17,23-24H,3-4H2,1-2H3;4,6,8-12,16-18,22-24H,1,5,7H2,2-3H3;6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);2*1H/b;24-15+,27-22+;;9-8+,14-6+;;;
InChIKeyYCTVSLNGHAJHPT-KPQBPIBISA-N
XLogP21.32
TPSA308.31 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.69
LogP ≤ 521.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride?
The IUPAC name of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride (CID 163494757) is 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride.
What is the SMILES notation for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride?
The canonical SMILES for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride is C1=Cc2cc(C3NC4=C(C5=C3CCCC5)C3C=NNC3C=C4)cnc2CC1.C=C/C=C(O)\C=C\C1NC2=C(C(C)=C1CCC)C1C=NNC1C=C2.C=Cc1n[nH]c(C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.CCCc1c(-c2ccc(O)cc2)nc2c(c1C)C1C=NNC1C=C2.Cl.F.[H]/N=C/c1cc(/N=C(\C2=CCCCC2)C2=NCCc3ccccc32)ccc1N.
What is the InChIKey of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride?
The InChIKey is YCTVSLNGHAJHPT-KPQBPIBISA-N. The full InChI is InChI=1S/2C23H24N4.C20H21N3O.C20H25N3O.C19H23N5.ClH.FH/c1-4-8-19-14(5-1)11-15(12-24-19)23-17-7-3-2-6-16(17)22-18-13-25-27-20(18)9-10-21(22)26-23;24-15-18-14-19(10-11-21(18)25)27-22(17-7-2-1-3-8-17)23-20-9-5-4-6-16(20)12-13-26-23;1-3-4-15-12(2)19-16-11-21-23-17(16)9-10-18(19)22-20(15)13-5-7-14(24)8-6-13;1-4-6-14(24)8-9-17-15(7-5-2)13(3)20-16-12-21-23-18(16)10-11-19(20)22-17;1-5-7-8-14-9-18(15-11-21-22-12(15)3)20-10-16(14)19-13(4)23-24-17(19)6-2;;/h1,5,9-13,18,20,23,26-27H,2-4,6-8H2;4-7,9-11,14-15,24H,1-3,8,12-13,25H2;5-11,16-17,23-24H,3-4H2,1-2H3;4,6,8-12,16-18,22-24H,1,5,7H2,2-3H3;6,9-11H,2,5,7-8H2,1,3-4H3,(H,21,22)(H,23,24);2*1H/b;24-15+,27-22+;;9-8+,14-6+;;;.
What are the key properties of 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride?
4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride has a molecular weight of 1733.69 g/mol, XLogP of 21.32, 19 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(3-ethenyl-5-methyl-1H-pyrazol-4-yl)-2-(5-methyl-1H-pyrazol-4-yl)pyridine;4-[[cyclohexen-1-yl(3,4-dihydroisoquinolin-1-yl)methylidene]amino]-2-methanimidoylaniline;7-(7,8-dihydroquinolin-3-yl)-3a,6,7,8,9,10,11,11c-octahydro-3H-pyrazolo[4,3-a]phenanthridine;4-(9-methyl-8-propyl-3a,9b-dihydro-3H-pyrazolo[4,3-f]quinolin-7-yl)phenol;(1E,3E)-1-(9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-7-yl)hexa-1,3,5-trien-3-ol;hydrochloride;hydrofluoride is sourced from PubChem (CID 163494757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).