1,3-dimethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 71719
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(cc(c(n1)C)C#N)C
• Canonical SMILES: N#Cc1cn(nc1C)C
• InChI: InChI=1S/C6H7N3/c1-5-6(3-7)4-9(2)8-5/h4H,1-2H3
• InChIKey: XOFOOXWGRXHZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1,3-dimethylpyrazole-4-carbonitrile
• Synonyms: 1,3-Dimethyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 87412-96-2
• MDL Number: MFCD04969706
• PubChem SID: 162037141
• PubChem CID: 19620695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38842624
• LogD (pH = 7.4): 0.3885704
• Log P: 0.38857225
• Molar Refractivity: 45.2745 cm^3
• Polarizability: 12.501385 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%