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

C30H22Cl3N5O — CID 74221327

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

(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 74221327) has the molecular formula C30H22Cl3N5O and a molecular weight of 574.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
• PubChem CID: 74221327
• Molecular Formula: C30H22Cl3N5O
• Molecular Weight: 574.90 g/mol
• Exact Mass: 573.09
• IUPAC Name: (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
• SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1
• InChI: InChI=1S/C30H22Cl3N5O/c1-37-18-34-17-27(37)30(39,20-5-8-22(31)9-6-20)21-7-12-26-24(16-21)28(32)25(29(33)36-26)15-19-3-10-23(11-4-19)38-14-2-13-35-38/h2-14,16-18,39H,15H2,1H3
• InChIKey: TUVOSORVOJMOFI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

The IUPAC name of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol (CID 74221327) is (4-chlorophenyl)-[2,4-dichloro-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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

The canonical SMILES for (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is Cn1cncc1C(O)(c1ccc(Cl)cc1)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]-(3-methylimidazol-4-yl)methanol?

The InChIKey is TUVOSORVOJMOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl3N5O/c1-37-18-34-17-27(37)30(39,20-5-8-22(31)9-6-20)21-7-12-26-24(16-21)28(32)25(29(33)36-26)15-19-3-10-23(11-4-19)38-14-2-13-35-38/h2-14,16-18,39H,15H2,1H3.

What are the key properties of (4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol?

(4-chlorophenyl)-[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 574.90 g/mol, XLogP of 6.99, 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-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).