3-amino-1-(propan-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 277687
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1n(cc(c1N)C#N)C(C)C
• Canonical SMILES: N#Cc1cn(nc1N)C(C)C
• InChI: InChI=1S/C7H10N4/c1-5(2)11-4-6(3-8)7(9)10-11/h4-5H,1-2H3,(H2,9,10)
• InChIKey: JJGDYVYAZMFKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(propan-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-isopropylpyrazole-4-carbonitrile
• Synonyms: 3-amino-1-(propan-2-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD20617464
• PubChem SID: 164333597
• PubChem CID: 276228

CALCULATED PROPERTIES

• Acid pKa: 18.180082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79528755
• LogD (pH = 7.4): 0.79610616
• Log P: 0.7961166
• Molar Refractivity: 54.8643 cm^3
• Polarizability: 15.557282 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.17

Product Information

• Purity: 95%