3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one

C26H19ClN4O4 — CID 136798762

About 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one

3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 136798762) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136798762
• Molecular Formula: C26H19ClN4O4
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.11
• IUPAC Name: 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
• SMILES: CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)CC1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H19ClN4O4/c1-15(32)30-23(19-9-5-6-10-22(19)31(34)35)14-21(29-30)25-24(16-7-3-2-4-8-16)18-12-11-17(27)13-20(18)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33)
• InChIKey: PHOUZSILEKFOBF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one (CID 136798762) is 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)CC1c1ccccc1[N+](=O)[O-].

What is the InChIKey of 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?

The InChIKey is PHOUZSILEKFOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c1-15(32)30-23(19-9-5-6-10-22(19)31(34)35)14-21(29-30)25-24(16-7-3-2-4-8-16)18-12-11-17(27)13-20(18)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33).

What are the key properties of 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one?

3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 486.92 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).