4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C29H23ClFN3O5 — CID 136927376

About 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136927376) has the molecular formula C29H23ClFN3O5 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 136927376
• Molecular Formula: C29H23ClFN3O5
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: COc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(-c3cccc(F)c3)c2c1
• InChI: InChI=1S/C29H23ClFN3O5/c1-39-20-9-10-22-21(14-20)27(17-3-2-4-19(31)13-17)28(29(38)32-22)23-15-24(16-5-7-18(30)8-6-16)34(33-23)25(35)11-12-26(36)37/h2-10,13-14,24H,11-12,15H2,1H3,(H,32,38)(H,36,37)
• InChIKey: JCYXZHBTWZUHIA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 136927376) is 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(-c3cccc(F)c3)c2c1.

What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

The InChIKey is JCYXZHBTWZUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O5/c1-39-20-9-10-22-21(14-20)27(17-3-2-4-19(31)13-17)28(29(38)32-22)23-15-24(16-5-7-18(30)8-6-16)34(33-23)25(35)11-12-26(36)37/h2-10,13-14,24H,11-12,15H2,1H3,(H,32,38)(H,36,37).

What are the key properties of 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?

4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 547.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136927376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).