5-amino-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 45093
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: c1(c([nH]nc1C)N)C#N
• Canonical SMILES: N#Cc1c(N)[nH]nc1C
• InChI: InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)
• InChIKey: CRRHJAMDQMQGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1H-pyrazole-4-carbonitrile; 3-amino-5-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-methyl-2H-pyrazole-4-carbonitrile; 3-amino-5-methyl-1H-pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-methyl-1H-pyrazole-4-carbonitrile; 5-Amino-3-methyl-1H-pyrazole-4-carbonitrile; 3-AMINO-5-METHYL-1H-PYRAZOLE-4-CARBONITRILE

Database IDs

• CAS Number: 5453/7/6; 5453-07-6
• MDL Number: MFCD02020550; MFCD00128276
• PubChem SID: 162049856
• PubChem CID: 227460

CALCULATED PROPERTIES

• Acid pKa: 14.786096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09409531
• LogD (pH = 7.4): 0.09856164
• Log P: 0.098618895
• Molar Refractivity: 35.6306 cm^3
• Polarizability: 11.8970375 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 161 - 163 °C; 161-163°C
• Hydrophobicity(logP): 0.09

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: >97%; 95%; 97+%; 98%