[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

C27H21ClFN3O2 — CID 40818636

About [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (PubChem CID 40818636) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
• PubChem CID: 40818636
• Molecular Formula: C27H21ClFN3O2
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.13
• IUPAC Name: [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
• SMILES: COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1
• InChI: InChI=1S/C27H21ClFN3O2/c1-16-7-9-17(10-8-16)24-15-25(32(31-24)27(33)20-5-3-4-6-22(20)29)21-13-18-11-12-19(34-2)14-23(18)30-26(21)28/h3-14,25H,15H2,1-2H3/t25-/m0/s1
• InChIKey: MCUHDLSPBCWJAW-VWLOTQADSA-N
• XLogP: 6.34
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?

The IUPAC name of [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (CID 40818636) is [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.

What is the SMILES notation for [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?

The canonical SMILES for [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is COc1ccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc2c1.

What is the InChIKey of [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?

The InChIKey is MCUHDLSPBCWJAW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-16-7-9-17(10-8-16)24-15-25(32(31-24)27(33)20-5-3-4-6-22(20)29)21-13-18-11-12-19(34-2)14-23(18)30-26(21)28/h3-14,25H,15H2,1-2H3/t25-/m0/s1.

What are the key properties of [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?

[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 473.94 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 40818636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).