(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol

C31H24Cl3N5O — CID 74221529

IUPAC(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
SMILESCc1cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C31H24Cl3N5O/c1-19-14-22(31(40,27-17-35-18-38(27)2)21-6-8-23(32)9-7-21)16-25-28(33)26(30(34)37-29(19)25)15-20-4-10-24(11-5-20)39-13-3-12-36-39/h3-14,16-18,40H,15H2,1-2H3
InChIKeyKARDQPKYJHATDW-UHFFFAOYSA-N
MW588.93 g/mol
LogP7.30
Rot. Bonds6

About (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol

(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 74221529) has the molecular formula C31H24Cl3N5O and a molecular weight of 588.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
PubChem CID74221529
Molecular FormulaC31H24Cl3N5O
Molecular Weight588.93 g/mol
Exact Mass587.10
IUPAC Name(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
SMILESCc1cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12
InChIInChI=1S/C31H24Cl3N5O/c1-19-14-22(31(40,27-17-35-18-38(27)2)21-6-8-23(32)9-7-21)16-25-28(33)26(30(34)37-29(19)25)15-20-4-10-24(11-5-20)39-13-3-12-36-39/h3-14,16-18,40H,15H2,1-2H3
InChIKeyKARDQPKYJHATDW-UHFFFAOYSA-N
XLogP7.30
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (CID 74221529) is (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is Cc1cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)nc12.
What is the InChIKey of (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is KARDQPKYJHATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3N5O/c1-19-14-22(31(40,27-17-35-18-38(27)2)21-6-8-23(32)9-7-21)16-25-28(33)26(30(34)37-29(19)25)15-20-4-10-24(11-5-20)39-13-3-12-36-39/h3-14,16-18,40H,15H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?
(4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 588.93 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2,4-dichloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).