3-cyclohexyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 60118
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C1CCC(CC1)c1c(c[nH]n1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C10H14N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,12)
• InChIKey: BXRULOQODMZHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-cyclohexyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-Cyclohexyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 874908-43-7
• MDL Number: MFCD08059873; MFCD20502540
• PubChem SID: 162025859
• PubChem CID: 12140388

CALCULATED PROPERTIES

• Acid pKa: 12.931035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.234634
• LogD (pH = 7.4): 2.234728
• Log P: 2.2348046
• Molar Refractivity: 52.1231 cm^3
• Polarizability: 19.278439 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false