1H-pyrazole-5-carbaldehyde

• ChemBase ID: 29683
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: n1[nH]c(cc1)C=O
• Canonical SMILES: O=Cc1ccn[nH]1
• InChI: InChI=1S/C4H4N2O/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6)
• InChIKey: ICFGFAUMBISMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-5-carbaldehyde; 1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 2H-pyrazole-3-carbaldehyde; 1H-pyrazole-3-carbaldehyde
• Synonyms: 1H-Pyrazole-5-carbaldehyde; 1H-pyrazole-3-carbaldehyde; Pyrazole-3-carboxaldehyde

Database IDs

• CAS Number: 3920-50-1
• MDL Number: MFCD00129925; MFCD06657574
• PubChem SID: 160992990
• PubChem CID: 12218383

CALCULATED PROPERTIES

• Acid pKa: 9.579201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09012306
• LogD (pH = 7.4): -0.092861876
• Log P: -0.09006672
• Molar Refractivity: 26.2069 cm^3
• Polarizability: 9.076165 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%