3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanenitrile

• ChemBase ID: 34314
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: n1(c(cc(n1)C)C)CC(C#N)C
• Canonical SMILES: N#CC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C9H13N3/c1-7(5-10)6-12-9(3)4-8(2)11-12/h4,7H,6H2,1-3H3
• InChIKey: SBJZRUMUZPIDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanenitrile
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD06739385
• PubChem SID: 160997621
• PubChem CID: 19616509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0449896
• LogD (pH = 7.4): 1.047931
• Log P: 1.0479685
• Molar Refractivity: 59.0404 cm^3
• Polarizability: 17.86646 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false