2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid

C17H13N5O5 — CID 542327

About 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid

2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (PubChem CID 542327) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
• PubChem CID: 542327
• Molecular Formula: C17H13N5O5
• Molecular Weight: 367.32 g/mol
• Exact Mass: 367.09
• IUPAC Name: 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1C(=O)O
• InChI: InChI=1S/C17H13N5O5/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-14-8-7-12(22(26)27)9-13(14)17(24)25/h2-9,20H,1H3,(H,24,25)/b19-18+
• InChIKey: CPWZNMPFDHSMGN-VHEBQXMUSA-N
• XLogP: 3.50
• TPSA: 142.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.32
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid?

The IUPAC name of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (CID 542327) is 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid.

What is the SMILES notation for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid?

The canonical SMILES for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1C(=O)O.

What is the InChIKey of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid?

The InChIKey is CPWZNMPFDHSMGN-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-10-15(16(23)21(20-10)11-5-3-2-4-6-11)19-18-14-8-7-12(22(26)27)9-13(14)17(24)25/h2-9,20H,1H3,(H,24,25)/b19-18+.

What are the key properties of 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid?

2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid has a molecular weight of 367.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 542327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).