3-cyclopropyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 59233
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: [nH]1c(cc(n1)C1CC1)C=O
• Canonical SMILES: O=Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C7H8N2O/c10-4-6-3-7(9-8-6)5-1-2-5/h3-5H,1-2H2,(H,8,9)
• InChIKey: OCFFEKPDYIAVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 5-cyclopropyl-2H-pyrazole-3-carbaldehyde
• Synonyms: 3-Cyclopropyl-1H-pyrazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD12548034; MFCD18381887
• PubChem SID: 162063996
• PubChem CID: 45923682

CALCULATED PROPERTIES

• Acid pKa: 10.133632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82099736
• LogD (pH = 7.4): 0.8203169
• Log P: 0.82109964
• Molar Refractivity: 38.1976 cm^3
• Polarizability: 13.772148 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