4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile

C17H12N6O3 — CID 3109451

IUPAC4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H12N6O3/c1-11-16(20-19-13-4-2-12(10-18)3-5-13)17(24)22(21-11)14-6-8-15(9-7-14)23(25)26/h2-9,21H,1H3/b20-19+
InChIKeyKPRWXZRWZYDKOU-FMQUCBEESA-N
MW348.32 g/mol
LogP3.67
Rot. Bonds4

About 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile

4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile (PubChem CID 3109451) has the molecular formula C17H12N6O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
PubChem CID3109451
Molecular FormulaC17H12N6O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H12N6O3/c1-11-16(20-19-13-4-2-12(10-18)3-5-13)17(24)22(21-11)14-6-8-15(9-7-14)23(25)26/h2-9,21H,1H3/b20-19+
InChIKeyKPRWXZRWZYDKOU-FMQUCBEESA-N
XLogP3.67
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile (CID 3109451) is 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
The InChIKey is KPRWXZRWZYDKOU-FMQUCBEESA-N. The full InChI is InChI=1S/C17H12N6O3/c1-11-16(20-19-13-4-2-12(10-18)3-5-13)17(24)22(21-11)14-6-8-15(9-7-14)23(25)26/h2-9,21H,1H3/b20-19+.
What are the key properties of 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile?
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile has a molecular weight of 348.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile is sourced from PubChem (CID 3109451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).