3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25177
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1(nc(c(c1C)C=O)C)C(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C9H14N2O/c1-6(2)11-8(4)9(5-12)7(3)10-11/h5-6H,1-4H3
• InChIKey: IWDDILHDCQLNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 890626-07-0
• MDL Number: MFCD06260699
• PubChem SID: 160988484
• PubChem CID: 5230052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2172841
• LogD (pH = 7.4): 1.2179147
• Log P: 1.2179227
• Molar Refractivity: 60.454 cm^3
• Polarizability: 18.007181 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false