3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

C29H20Cl2N4O2 — CID 135877299

About 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 135877299) has the molecular formula C29H20Cl2N4O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
• PubChem CID: 135877299
• Molecular Formula: C29H20Cl2N4O2
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.10
• IUPAC Name: 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
• SMILES: CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C29H20Cl2N4O2/c1-16(36)35-25(21-13-18-9-5-6-10-22(18)32-28(21)31)15-24(34-35)27-26(17-7-3-2-4-8-17)20-14-19(30)11-12-23(20)33-29(27)37/h2-14,25H,15H2,1H3,(H,33,37)
• InChIKey: WJPSTYIOUKFSAI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 78.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
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 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 135877299) is 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1cc2ccccc2nc1Cl.

What is the InChIKey of 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

The InChIKey is WJPSTYIOUKFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O2/c1-16(36)35-25(21-13-18-9-5-6-10-22(18)32-28(21)31)15-24(34-35)27-26(17-7-3-2-4-8-17)20-14-19(30)11-12-23(20)33-29(27)37/h2-14,25H,15H2,1H3,(H,33,37).

What are the key properties of 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one?

3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 527.41 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135877299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).