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

C31H29ClN4O4 — CID 135517270

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

5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 135517270) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• PubChem CID: 135517270
• Molecular Formula: C31H29ClN4O4
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.19
• IUPAC Name: 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
• SMILES: CN(C)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCCC(=O)O)cc1
• InChI: InChI=1S/C31H29ClN4O4/c1-35(2)22-14-11-19(12-15-22)26-18-25(34-36(26)27(37)9-6-10-28(38)39)30-29(20-7-4-3-5-8-20)23-17-21(32)13-16-24(23)33-31(30)40/h3-5,7-8,11-17,26H,6,9-10,18H2,1-2H3,(H,33,40)(H,38,39)
• InChIKey: UFOQJQPRTHUDAK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 106.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	5.85
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 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 135517270) is 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is CN(C)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCCC(=O)O)cc1.

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

The InChIKey is UFOQJQPRTHUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-35(2)22-14-11-19(12-15-22)26-18-25(34-36(26)27(37)9-6-10-28(38)39)30-29(20-7-4-3-5-8-20)23-17-21(32)13-16-24(23)33-31(30)40/h3-5,7-8,11-17,26H,6,9-10,18H2,1-2H3,(H,33,40)(H,38,39).

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

5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 557.05 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 135517270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).