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

C32H22ClN7O — CID 74221136

IUPAC6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1
InChIInChI=1S/C32H22ClN7O/c1-39-20-36-19-31(39)32(41,22-5-8-24(33)9-6-22)23-7-12-29-27(16-23)28(17-34)26(30(18-35)38-29)15-21-3-10-25(11-4-21)40-14-2-13-37-40/h2-14,16,19-20,41H,15H2,1H3
InChIKeyPLTOQAMSCRJXOS-UHFFFAOYSA-N
MW556.03 g/mol
LogP5.43
Rot. Bonds6

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

6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile (PubChem CID 74221136) has the molecular formula C32H22ClN7O and a molecular weight of 556.03 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
PubChem CID74221136
Molecular FormulaC32H22ClN7O
Molecular Weight556.03 g/mol
Exact Mass555.16
IUPAC Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1
InChIInChI=1S/C32H22ClN7O/c1-39-20-36-19-31(39)32(41,22-5-8-24(33)9-6-22)23-7-12-29-27(16-23)28(17-34)26(30(18-35)38-29)15-21-3-10-25(11-4-21)40-14-2-13-37-40/h2-14,16,19-20,41H,15H2,1H3
InChIKeyPLTOQAMSCRJXOS-UHFFFAOYSA-N
XLogP5.43
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 55.43
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]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile (CID 74221136) is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(Cc3ccc(-n4cccn4)cc3)c(C#N)c2c1.
What is the InChIKey of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
The InChIKey is PLTOQAMSCRJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN7O/c1-39-20-36-19-31(39)32(41,22-5-8-24(33)9-6-22)23-7-12-29-27(16-23)28(17-34)26(30(18-35)38-29)15-21-3-10-25(11-4-21)40-14-2-13-37-40/h2-14,16,19-20,41H,15H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile?
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile has a molecular weight of 556.03 g/mol, XLogP of 5.43, 6 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]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile is sourced from PubChem (CID 74221136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).