3-(3,5-dimethyl-1H-pyrazol-4-yl)propanenitrile

• ChemBase ID: 91391
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: [nH]1nc(C)c(c1C)CCC#N
• Canonical SMILES: N#CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H11N3/c1-6-8(4-3-5-9)7(2)11-10-6/h3-4H2,1-2H3,(H,10,11)
• InChIKey: HWARXVHMHNEVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanenitrile
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanenitrile
• Synonyms: 3,5-Dimethyl-4'-(2-cyanoethyl)-pyrazole

Database IDs

• MDL Number: MFCD04038989
• PubChem SID: 162078090
• PubChem CID: 3260652

CALCULATED PROPERTIES

• Acid pKa: 15.189317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74522287
• LogD (pH = 7.4): 0.7485841
• Log P: 0.7486271
• Molar Refractivity: 44.3745 cm^3
• Polarizability: 16.026047 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant