2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide

C30H22N4O4 — CID 139957617

About 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide

2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide (PubChem CID 139957617) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide
• PubChem CID: 139957617
• Molecular Formula: C30H22N4O4
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide
• SMILES: O=C(Nc1ccccc1)C(O)(c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H22N4O4/c35-29(31-23-9-2-1-3-10-23)30(36,22-8-6-11-24(18-22)34(37)38)21-15-13-19(14-16-21)27-26-17-20-7-4-5-12-25(20)28(26)33-32-27/h1-16,18,36H,17H2,(H,31,35)(H,32,33)
• InChIKey: HWTZKHNCZASFLF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 121.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide?

The IUPAC name of 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide (CID 139957617) is 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide.

What is the SMILES notation for 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide?

The canonical SMILES for 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide is O=C(Nc1ccccc1)C(O)(c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide?

The InChIKey is HWTZKHNCZASFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-29(31-23-9-2-1-3-10-23)30(36,22-8-6-11-24(18-22)34(37)38)21-15-13-19(14-16-21)27-26-17-20-7-4-5-12-25(20)28(26)33-32-27/h1-16,18,36H,17H2,(H,31,35)(H,32,33).

What are the key properties of 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide?

2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide has a molecular weight of 502.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-2-hydroxy-2-(3-nitrophenyl)-N-phenylacetamide is sourced from PubChem (CID 139957617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).