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

C31H23ClF2N4O2S — CID 174268568

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

4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 174268568) has the molecular formula C31H23ClF2N4O2S and a molecular weight of 589.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• PubChem CID: 174268568
• Molecular Formula: C31H23ClF2N4O2S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.12
• IUPAC Name: 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
• SMILES: Cc1ccc(C2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2cscn2)cc1
• InChI: InChI=1S/C31H23ClF2N4O2S/c1-18-6-8-19(9-7-18)26-14-25(37-38(26)30(40)31(33,34)15-22-16-41-17-35-22)28-27(20-10-12-21(32)13-11-20)23-4-2-3-5-24(23)36-29(28)39/h2-13,16-17,26H,14-15H2,1H3,(H,36,39)
• InChIKey: IWSNSZFUBWIOST-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 78.42 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	589.07
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 174268568) is 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

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

The canonical SMILES for 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is Cc1ccc(C2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2cscn2)cc1.

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

The InChIKey is IWSNSZFUBWIOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N4O2S/c1-18-6-8-19(9-7-18)26-14-25(37-38(26)30(40)31(33,34)15-22-16-41-17-35-22)28-27(20-10-12-21(32)13-11-20)23-4-2-3-5-24(23)36-29(28)39/h2-13,16-17,26H,14-15H2,1H3,(H,36,39).

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

4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 589.07 g/mol, XLogP of 7.17, 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-[2-[2,2-difluoro-3-(1,3-thiazol-4-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 174268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).