1-methyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 69202
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1(nc(cc1)C=O)C
• Canonical SMILES: Cn1ccc(n1)C=O
• InChI: InChI=1S/C5H6N2O/c1-7-3-2-5(4-8)6-7/h2-4H,1H3
• InChIKey: QUYJEYSRBCLJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1-methylpyrazole-3-carbaldehyde
• Synonyms: 3-Formyl-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-3-carboxaldehyde; 1-Methyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 27258-32-8
• MDL Number: MFCD03419800
• PubChem SID: 162034931
• PubChem CID: 7026090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7881492
• LogD (pH = 7.4): 0.7881513
• Log P: 0.7881513
• Molar Refractivity: 41.1602 cm^3
• Polarizability: 10.828415 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/0.1mm
• Hydrophobicity(logP): -0.0030

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%