1H-pyrazole-4-carbaldehyde

• ChemBase ID: 67404
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: [nH]1ncc(c1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1
• InChI: InChI=1S/C4H4N2O/c7-3-4-1-5-6-2-4/h1-3H,(H,5,6)
• InChIKey: LRGBDJBDJXZTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1H-pyrazole-4-carbaldehyde
• Synonyms: 1H-Pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 35344-95-7
• MDL Number: MFCD02179514
• PubChem SID: 162033139
• PubChem CID: 5130673

CALCULATED PROPERTIES

• Acid pKa: 10.061071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.010110382
• LogD (pH = 7.4): -0.011007955
• Log P: -0.010067848
• Molar Refractivity: 26.3294 cm^3
• Polarizability: 9.074779 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%