(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

C31H21Cl3N4O — CID 74220747

IUPAC(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C31H21Cl3N4O/c32-24-9-6-21(7-10-24)31(39,23-3-1-14-35-19-23)22-8-13-28-26(18-22)29(33)27(30(34)37-28)17-20-4-11-25(12-5-20)38-16-2-15-36-38/h1-16,18-19,39H,17H2
InChIKeyBQMOPYYISMUQTP-UHFFFAOYSA-N
MW571.90 g/mol
LogP7.65
Rot. Bonds6

About (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 74220747) has the molecular formula C31H21Cl3N4O and a molecular weight of 571.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID74220747
Molecular FormulaC31H21Cl3N4O
Molecular Weight571.90 g/mol
Exact Mass570.08
IUPAC Name(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
InChIInChI=1S/C31H21Cl3N4O/c32-24-9-6-21(7-10-24)31(39,23-3-1-14-35-19-23)22-8-13-28-26(18-22)29(33)27(30(34)37-28)17-20-4-11-25(12-5-20)38-16-2-15-36-38/h1-16,18-19,39H,17H2
InChIKeyBQMOPYYISMUQTP-UHFFFAOYSA-N
XLogP7.65
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (CID 74220747) is (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1.
What is the InChIKey of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is BQMOPYYISMUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3N4O/c32-24-9-6-21(7-10-24)31(39,23-3-1-14-35-19-23)22-8-13-28-26(18-22)29(33)27(30(34)37-28)17-20-4-11-25(12-5-20)38-16-2-15-36-38/h1-16,18-19,39H,17H2.
What are the key properties of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 571.90 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 74220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).