4-(3-amino-1H-pyrazol-1-yl)butanenitrile

• ChemBase ID: 276765
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1c(ccn1CCCC#N)N
• Canonical SMILES: Nc1ccn(n1)CCCC#N
• InChI: InChI=1S/C7H10N4/c8-4-1-2-5-11-6-3-7(9)10-11/h3,6H,1-2,5H2,(H2,9,10)
• InChIKey: SNKDETKBCPNBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-pyrazol-1-yl)butanenitrile
• IUPAC Traditional name: 4-(3-aminopyrazol-1-yl)butanenitrile
• Synonyms: 4-(3-amino-1H-pyrazol-1-yl)butanenitrile

Database IDs

• MDL Number: MFCD12149383
• PubChem SID: 164332675
• PubChem CID: 45079037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22166038
• LogD (pH = 7.4): 0.22816007
• Log P: 0.22824356
• Molar Refractivity: 54.4936 cm^3
• Polarizability: 15.487249 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.643

Product Information

• Purity: 95%