4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

C31H23ClF2N4O3 — CID 174268830

About 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 174268830) has the molecular formula C31H23ClF2N4O3 and a molecular weight of 573.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• PubChem CID: 174268830
• Molecular Formula: C31H23ClF2N4O3
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• SMILES: Cc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2ncco2)cc1
• InChI: InChI=1S/C31H23ClF2N4O3/c1-18-6-8-19(9-7-18)25-16-24(37-38(25)30(40)31(33,34)17-26-35-14-15-41-26)28-27(20-10-12-21(32)13-11-20)22-4-2-3-5-23(22)36-29(28)39/h2-15,25H,16-17H2,1H3,(H,36,39)/t25-/m0/s1
• InChIKey: SMFSLSFATDMWBL-VWLOTQADSA-N
• XLogP: 6.70
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?

The IUPAC name of 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 174268830) is 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?

The canonical SMILES for 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is Cc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2ncco2)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?

The InChIKey is SMFSLSFATDMWBL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H23ClF2N4O3/c1-18-6-8-19(9-7-18)25-16-24(37-38(25)30(40)31(33,34)17-26-35-14-15-41-26)28-27(20-10-12-21(32)13-11-20)22-4-2-3-5-23(22)36-29(28)39/h2-15,25H,16-17H2,1H3,(H,36,39)/t25-/m0/s1.

What are the key properties of 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?

4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 573.00 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 174268830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).