N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C29H24F3N5O4 — CID 176758224

About N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176758224) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176758224
• Molecular Formula: C29H24F3N5O4
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C29H24F3N5O4/c1-3-35-27-23(17(2)34-36(27)20-12-5-4-6-13-20)24(21-14-7-8-15-22(21)37(40)41)25(28(35)39)33-26(38)18-10-9-11-19(16-18)29(30,31)32/h4-16,24-25H,3H2,1-2H3,(H,33,38)/t24-,25+/m0/s1
• InChIKey: KPSWDSNLCLWHLA-LOSJGSFVSA-N
• XLogP: 5.40
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176758224) is N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is KPSWDSNLCLWHLA-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c1-3-35-27-23(17(2)34-36(27)20-12-5-4-6-13-20)24(21-14-7-8-15-22(21)37(40)41)25(28(35)39)33-26(38)18-10-9-11-19(16-18)29(30,31)32/h4-16,24-25H,3H2,1-2H3,(H,33,38)/t24-,25+/m0/s1.

What are the key properties of N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-7-ethyl-3-methyl-4-(2-nitrophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176758224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).