2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33841
• Molecular Formular: C7H8IN3
• Molecular Mass: 261.06299
• Monoisotopic Mass: 260.97629527
• SMILES: n1(nc(c(c1C)I)C)CC#N
• Canonical SMILES: N#CCn1nc(c(c1C)I)C
• InChI: InChI=1S/C7H8IN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
• InChIKey: DGJVLJHOVDLWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetonitrile
• Synonyms: (4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12026947
• PubChem SID: 160997148
• PubChem CID: 25219373

CALCULATED PROPERTIES

• Acid pKa: 11.729936
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1962969
• LogD (pH = 7.4): 1.196886
• Log P: 1.1969141
• Molar Refractivity: 63.129 cm^3
• Polarizability: 19.506453 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false