5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile

C11H9N5O2 — CID 10752727

IUPAC5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C11H9N5O2/c1-7-10(6-12)11(15-14-7)13-8-2-4-9(5-3-8)16(17)18/h2-5H,1H3,(H2,13,14,15)
InChIKeyUPIFQTVILSKJJE-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.24
Rot. Bonds3

About 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile

5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 10752727) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile
PubChem CID10752727
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C11H9N5O2/c1-7-10(6-12)11(15-14-7)13-8-2-4-9(5-3-8)16(17)18/h2-5H,1H3,(H2,13,14,15)
InChIKeyUPIFQTVILSKJJE-UHFFFAOYSA-N
XLogP2.24
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 786267
3-Amino-5-(phenylamino)-1H-pyrazole-4-carbonitrile
CID 4164367
(5-methyl-4-nitro-1H-pyrazol-3-yl)-p-cumenyl-amine
CID 3845662
N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 3104735
4-nitro-3-methyl-5-(2-toluidino)-1H-pyrazole
CID 3112947
5-methyl-N-(3-methylphenyl)-4-nitro-1H-pyrazol-3-amine
CID 3122354
5-methyl-N-(4-methylphenyl)-4-nitro-1H-pyrazol-3-amine
CID 3122355
5-(2,4-dimethylanilino)-4-nitro-3-methyl-1H-pyrazole
CID 4437607
5-methyl-4-nitro-N-phenyl-1H-pyrazol-3-amine
CID 3122353
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10825617
3-(4-tert-Butyl-phenylamino)-5-methyl-1H-pyrazole-4-carbonitrile
CID 10491179
3-(4-Fluoro-phenylamino)-5-methyl-1H-pyrazole-4-carbonitrile
CID 10512886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile (CID 10752727) is 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is UPIFQTVILSKJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c1-7-10(6-12)11(15-14-7)13-8-2-4-9(5-3-8)16(17)18/h2-5H,1H3,(H2,13,14,15).
What are the key properties of 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile?
5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 243.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitroanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10752727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).