2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetonitrile

• ChemBase ID: 273343
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: n1(nc(cc1)CC#N)C(C)C
• Canonical SMILES: CC(n1ccc(n1)CC#N)C
• InChI: InChI=1S/C8H11N3/c1-7(2)11-6-4-8(10-11)3-5-9/h4,6-7H,3H2,1-2H3
• InChIKey: RZPUZBJXKADSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetonitrile
• IUPAC Traditional name: 2-(1-isopropylpyrazol-3-yl)acetonitrile
• Synonyms: 2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetonitrile

Database IDs

• MDL Number: MFCD18262432
• PubChem SID: 164329253
• PubChem CID: 50896685

CALCULATED PROPERTIES

• Acid pKa: 11.828379
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.255998
• LogD (pH = 7.4): 1.2560197
• Log P: 1.2560363
• Molar Refractivity: 54.0437 cm^3
• Polarizability: 16.102257 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%