5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 40172
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1(c(c(cn1)C#N)N)c1ccc(cc1)C
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)C
• InChI: InChI=1S/C11H10N4/c1-8-2-4-10(5-3-8)15-11(13)9(6-12)7-14-15/h2-5,7H,13H2,1H3
• InChIKey: MJQOLPWOOIMZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(4-methylphenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile; 5-AMino-1-(p-tolyl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 103646-82-8
• MDL Number: MFCD00052944
• PubChem SID: 162044935
• PubChem CID: 2800424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6888005
• LogD (pH = 7.4): 1.688945
• Log P: 1.688947
• Molar Refractivity: 59.1362 cm^3
• Polarizability: 22.140186 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 120 °C; 116-120°C
• Partition Coefficient: 1.225

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 98%