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

C32H23F2N3O2 — CID 136817031

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

3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 136817031) has the molecular formula C32H23F2N3O2 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136817031
• Molecular Formula: C32H23F2N3O2
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4cccc(F)c4)[C@H](c4ccc(F)cc4)C3)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C32H23F2N3O2/c1-19-10-15-26-25(16-19)29(21-6-3-2-4-7-21)30(31(38)35-26)27-18-28(20-11-13-23(33)14-12-20)37(36-27)32(39)22-8-5-9-24(34)17-22/h2-17,28H,18H2,1H3,(H,35,38)/t28-/m0/s1
• InChIKey: AXJXVNYZJJFQRK-NDEPHWFRSA-N
• XLogP: 6.77
• TPSA: 65.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 136817031) is 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)c4cccc(F)c4)[C@H](c4ccc(F)cc4)C3)c(-c3ccccc3)c2c1.

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

The InChIKey is AXJXVNYZJJFQRK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H23F2N3O2/c1-19-10-15-26-25(16-19)29(21-6-3-2-4-7-21)30(31(38)35-26)27-18-28(20-11-13-23(33)14-12-20)37(36-27)32(39)22-8-5-9-24(34)17-22/h2-17,28H,18H2,1H3,(H,35,38)/t28-/m0/s1.

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

3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 519.55 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-(3-fluorobenzoyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136817031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).