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

• ChemBase ID: 41572
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1n(c(c(c1)C#N)N)C
• Canonical SMILES: N#Cc1cnn(c1N)C
• InChI: InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3
• InChIKey: MZFBWODPTSTYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile; 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile; NSC 102022; NSC 1412; 5-Amino-1-methyl-4-cyanopyrazole; 5-Amino-4-cyano-1-methylpyrazole; 5-Amino-4-cyano-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 5334-41-8
• MDL Number: MFCD00114569
• PubChem SID: 162046335
• PubChem CID: 219740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48279983
• LogD (pH = 7.4): -0.4824375
• Log P: -0.48243287
• Molar Refractivity: 44.6367 cm^3
• Polarizability: 11.900646 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 221 - 223 °C; 221-223°C; 224-226°C; 225-227°C
• Hydrophobicity(logP): -0.76

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%

REFERENCES

• Frazier, K., et al.: Bioorg. Med. Chem. Lett., 16, 2247 (2006)
• Murano, K., et al.: Bioorg. Med. Chem., 16, 2261 (2006)