4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

C29H25FN4O4 — CID 139254104

About 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (PubChem CID 139254104) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
• PubChem CID: 139254104
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
• SMILES: CC1(C)CC(=O)c2c(-c3ccccc3)nn(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3[N+](=O)[O-])c2C1
• InChI: InChI=1S/C29H25FN4O4/c1-29(2)15-24-26(25(35)16-29)27(19-6-4-3-5-7-19)32-33(24)22-13-10-20(14-23(22)34(37)38)28(36)31-17-18-8-11-21(30)12-9-18/h3-14H,15-17H2,1-2H3,(H,31,36)
• InChIKey: JHQAQUTVEQBSOK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.67
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 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?

The IUPAC name of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (CID 139254104) is 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.

What is the SMILES notation for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?

The canonical SMILES for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is CC1(C)CC(=O)c2c(-c3ccccc3)nn(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3[N+](=O)[O-])c2C1.

What is the InChIKey of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?

The InChIKey is JHQAQUTVEQBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-29(2)15-24-26(25(35)16-29)27(19-6-4-3-5-7-19)32-33(24)22-13-10-20(14-23(22)34(37)38)28(36)31-17-18-8-11-21(30)12-9-18/h3-14H,15-17H2,1-2H3,(H,31,36).

What are the key properties of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?

4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide has a molecular weight of 512.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 139254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).