3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile

• ChemBase ID: 253326
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1(nc(cc1C)C)C(=O)CC#N
• Canonical SMILES: Cc1cc(nn1C(=O)CC#N)C
• InChI: InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3
• InChIKey: DDWZYWSLHBDVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile
• Synonyms: 3,5-Dimethyl-beta-oxo-1H-pyrazole-1-propionitrile; 1-Cyanoacetyl-3,5-dimethyl-1H-pyrazole; 3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile; 1-氰基乙酰-3,5-二甲基吡唑

Database IDs

• CAS Number: 36140-83-7
• MDL Number: MFCD00051954
• Beilstein Number: 6286
• PubChem SID: 164309236
• PubChem CID: 262101

CALCULATED PROPERTIES

• Acid pKa: 8.724176
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12191432
• LogD (pH = 7.4): -0.14174716
• Log P: -0.121652275
• Molar Refractivity: 44.0803 cm^3
• Polarizability: 16.122034 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 118-122°C
• Hydrophobicity(logP): 0.486

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%