6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

C32H25ClN6O2 — CID 74221075

IUPAC6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H25ClN6O2/c1-38-20-35-19-30(38)32(40,22-6-9-24(33)10-7-22)23-8-13-29-26(17-23)28(18-34)27(31(37-29)41-2)16-21-4-11-25(12-5-21)39-15-3-14-36-39/h3-15,17,19-20,40H,16H2,1-2H3
InChIKeyVEARGWNSFNEBEE-UHFFFAOYSA-N
MW561.05 g/mol
LogP5.56
Rot. Bonds7

About 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile

6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (PubChem CID 74221075) has the molecular formula C32H25ClN6O2 and a molecular weight of 561.05 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
PubChem CID74221075
Molecular FormulaC32H25ClN6O2
Molecular Weight561.05 g/mol
Exact Mass560.17
IUPAC Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H25ClN6O2/c1-38-20-35-19-30(38)32(40,22-6-9-24(33)10-7-22)23-8-13-29-26(17-23)28(18-34)27(31(37-29)41-2)16-21-4-11-25(12-5-21)39-15-3-14-36-39/h3-15,17,19-20,40H,16H2,1-2H3
InChIKeyVEARGWNSFNEBEE-UHFFFAOYSA-N
XLogP5.56
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile (CID 74221075) is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
The InChIKey is VEARGWNSFNEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O2/c1-38-20-35-19-30(38)32(40,22-6-9-24(33)10-7-22)23-8-13-29-26(17-23)28(18-34)27(31(37-29)41-2)16-21-4-11-25(12-5-21)39-15-3-14-36-39/h3-15,17,19-20,40H,16H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile?
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile has a molecular weight of 561.05 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 74221075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).