3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 28520
• Molecular Formular: C6H5N5
• Molecular Mass: 147.1374
• Monoisotopic Mass: 147.05449519
• SMILES: c1(c([nH]nc1CC#N)N)C#N
• Canonical SMILES: N#CCc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
• InChIKey: GSXISOIYTHIBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 3-amino-5-(cyanomethyl)-2H-pyrazole-4-carbonitrile
• Synonyms: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-3-(cyanomethyl)-1H-pyrazol-4-yl cyanide; (5-Amino-4-cyano-1H-pyrazol-3-yl)acetonitrile; 5-AMino-4-cyano-3-cyanoMethylpyrazole; 5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 54711-21-6
• MDL Number: MFCD00022387
• PubChem SID: 160991827
• PubChem CID: 95185

CALCULATED PROPERTIES

• Acid pKa: 9.467177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5247632
• LogD (pH = 7.4): -0.5281867
• Log P: -0.52456146
• Molar Refractivity: 39.3356 cm^3
• Polarizability: 13.696405 Å^3
• Polar Surface Area: 102.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C
• Hydrophobicity(logP): -0.758

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%