4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide

C28H32N4O6 — CID 139254101

About 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide

4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide (PubChem CID 139254101) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
• PubChem CID: 139254101
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(-n2nc(Cc3ccc(OC)c(OC)c3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H32N4O6/c1-6-11-29-27(34)18-8-9-20(21(14-18)32(35)36)31-22-15-28(2,3)16-23(33)26(22)19(30-31)12-17-7-10-24(37-4)25(13-17)38-5/h7-10,13-14H,6,11-12,15-16H2,1-5H3,(H,29,34)
• InChIKey: UBVSDPIUSIGFPD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide?

The IUPAC name of 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide (CID 139254101) is 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide.

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

The canonical SMILES for 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide is CCCNC(=O)c1ccc(-n2nc(Cc3ccc(OC)c(OC)c3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1.

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

The InChIKey is UBVSDPIUSIGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-6-11-29-27(34)18-8-9-20(21(14-18)32(35)36)31-22-15-28(2,3)16-23(33)26(22)19(30-31)12-17-7-10-24(37-4)25(13-17)38-5/h7-10,13-14H,6,11-12,15-16H2,1-5H3,(H,29,34).

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

4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide has a molecular weight of 520.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 139254101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).