4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate

C16H11N6O5- — CID 135769253

IUPAC4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N6O5/c17-14-13(15(23)21(20-14)10-4-2-1-3-5-10)19-18-11-7-6-9(16(24)25)8-12(11)22(26)27/h1-8,20H,17H2,(H,24,25)/p-1/b19-18+
InChIKeyZBFJDNVXQIZPTE-VHEBQXMUSA-M
MW367.30 g/mol
LogP1.43
Rot. Bonds5

About 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate

4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate (PubChem CID 135769253) has the molecular formula C16H11N6O5- and a molecular weight of 367.30 g/mol. Its IUPAC name is 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate.

Molecular Properties

Compound Name4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
PubChem CID135769253
Molecular FormulaC16H11N6O5-
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Name4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N6O5/c17-14-13(15(23)21(20-14)10-4-2-1-3-5-10)19-18-11-7-6-9(16(24)25)8-12(11)22(26)27/h1-8,20H,17H2,(H,24,25)/p-1/b19-18+
InChIKeyZBFJDNVXQIZPTE-VHEBQXMUSA-M
XLogP1.43
TPSA171.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate?
The IUPAC name of 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate (CID 135769253) is 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate.
What is the SMILES notation for 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate?
The canonical SMILES for 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate is Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate?
The InChIKey is ZBFJDNVXQIZPTE-VHEBQXMUSA-M. The full InChI is InChI=1S/C16H12N6O5/c17-14-13(15(23)21(20-14)10-4-2-1-3-5-10)19-18-11-7-6-9(16(24)25)8-12(11)22(26)27/h1-8,20H,17H2,(H,24,25)/p-1/b19-18+.
What are the key properties of 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate?
4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate has a molecular weight of 367.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate is sourced from PubChem (CID 135769253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).