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

C32H31BrN4O4 — CID 136752329

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

4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136752329) has the molecular formula C32H31BrN4O4 and a molecular weight of 615.53 g/mol. Its IUPAC name is 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• PubChem CID: 136752329
• Molecular Formula: C32H31BrN4O4
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.15
• IUPAC Name: 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
• SMILES: CCN(CC)c1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C32H31BrN4O4/c1-3-36(4-2)23-13-10-20(11-14-23)27-19-26(35-37(27)28(38)16-17-29(39)40)31-30(21-8-6-5-7-9-21)24-18-22(33)12-15-25(24)34-32(31)41/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,34,41)(H,39,40)/t27-/m0/s1
• InChIKey: ITZUWZBTMBDHRU-MHZLTWQESA-N
• XLogP: 6.35
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 136752329) is 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCN(CC)c1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1.

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

The InChIKey is ITZUWZBTMBDHRU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31BrN4O4/c1-3-36(4-2)23-13-10-20(11-14-23)27-19-26(35-37(27)28(38)16-17-29(39)40)31-30(21-8-6-5-7-9-21)24-18-22(33)12-15-25(24)34-32(31)41/h5-15,18,27H,3-4,16-17,19H2,1-2H3,(H,34,41)(H,39,40)/t27-/m0/s1.

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

4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 615.53 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(diethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136752329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).