3-amino-1-cyclopentyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 67100
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: n1(nc(c(c1)C#N)N)C1CCCC1
• Canonical SMILES: N#Cc1cn(nc1N)C1CCCC1
• InChI: InChI=1S/C9H12N4/c10-5-7-6-13(12-9(7)11)8-3-1-2-4-8/h6,8H,1-4H2,(H2,11,12)
• InChIKey: JWFXBAXRJTXECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopentyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-cyclopentylpyrazole-4-carbonitrile
• Synonyms: 3-Amino-1-cyclopentyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 122799-98-8
• MDL Number: MFCD11040167
• PubChem SID: 162032836
• PubChem CID: 14590575

CALCULATED PROPERTIES

• Acid pKa: 18.177858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3766178
• LogD (pH = 7.4): 1.3774252
• Log P: 1.3774354
• Molar Refractivity: 62.1101 cm^3
• Polarizability: 18.50825 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%