4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C29H22ClN3O6 — CID 3714704

About 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 3714704) has the molecular formula C29H22ClN3O6 and a molecular weight of 543.96 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 3714704
• Molecular Formula: C29H22ClN3O6
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.12
• IUPAC Name: 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H22ClN3O6/c30-18-7-8-20-19(13-18)27(16-4-2-1-3-5-16)28(29(37)31-20)21-14-22(33(32-21)25(34)10-11-26(35)36)17-6-9-23-24(12-17)39-15-38-23/h1-9,12-13,22H,10-11,14-15H2,(H,31,37)(H,35,36)
• InChIKey: VZNUOYMSWJHJRI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 121.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 3714704) is 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(c1)OCO2.

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

The InChIKey is VZNUOYMSWJHJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O6/c30-18-7-8-20-19(13-18)27(16-4-2-1-3-5-16)28(29(37)31-20)21-14-22(33(32-21)25(34)10-11-26(35)36)17-6-9-23-24(12-17)39-15-38-23/h1-9,12-13,22H,10-11,14-15H2,(H,31,37)(H,35,36).

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

4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 543.96 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,3-benzodioxol-5-yl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).