5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 42279
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: n1(c(c(cn1)C#N)N)c1c(c(ccc1)C)C
• Canonical SMILES: N#Cc1cnn(c1N)c1cccc(c1C)C
• InChI: InChI=1S/C12H12N4/c1-8-4-3-5-11(9(8)2)16-12(14)10(6-13)7-15-16/h3-5,7H,14H2,1-2H3
• InChIKey: PZTPZIBTGRHMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2,3-dimethylphenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carbonitrile 95%

Database IDs

• CAS Number: 792953-00-5
• MDL Number: MFCD06659592
• PubChem SID: 162047042
• PubChem CID: 2764350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2022228
• LogD (pH = 7.4): 2.2023666
• Log P: 2.2023683
• Molar Refractivity: 64.1774 cm^3
• Polarizability: 23.906937 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%