4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

C27H26N4O3 — CID 135727532

About 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135727532) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
• PubChem CID: 135727532
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
• SMILES: C/C(=N\CCC(c1ccccc1)c1ccccc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
• InChI: InChI=1S/C27H26N4O3/c1-19(26-20(2)29-30(27(26)32)23-13-15-24(16-14-23)31(33)34)28-18-17-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25,29H,17-18H2,1-2H3/b28-19+
• InChIKey: ZZZQDMHEFBBEGM-TURZUDJPSA-N
• XLogP: 5.41
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135727532) is 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

What is the SMILES notation for 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?

The canonical SMILES for 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\CCC(c1ccccc1)c1ccccc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.

What is the InChIKey of 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?

The InChIKey is ZZZQDMHEFBBEGM-TURZUDJPSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19(26-20(2)29-30(27(26)32)23-13-15-24(16-14-23)31(33)34)28-18-17-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25,29H,17-18H2,1-2H3/b28-19+.

What are the key properties of 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?

4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 454.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135727532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).