3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one

C27H22ClN3O2 — CID 135933517

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

3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 135933517) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• PubChem CID: 135933517
• Molecular Formula: C27H22ClN3O2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.14
• IUPAC Name: 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• SMILES: CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-16-12-13-22-20(14-16)25(18-8-4-3-5-9-18)26(27(33)29-22)23-15-24(31(30-23)17(2)32)19-10-6-7-11-21(19)28/h3-14,24H,15H2,1-2H3,(H,29,33)/t24-/m0/s1
• InChIKey: GJNOVTMALUVQPY-DEOSSOPVSA-N
• XLogP: 5.85
• TPSA: 65.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 135933517) is 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1ccccc1Cl.

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

The InChIKey is GJNOVTMALUVQPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-16-12-13-22-20(14-16)25(18-8-4-3-5-9-18)26(27(33)29-22)23-15-24(31(30-23)17(2)32)19-10-6-7-11-21(19)28/h3-14,24H,15H2,1-2H3,(H,29,33)/t24-/m0/s1.

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

3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 455.95 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).