3-amino-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 92182
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1c(c(cn1C)C=O)N
• Canonical SMILES: O=Cc1cn(nc1N)C
• InChI: InChI=1S/C5H7N3O/c1-8-2-4(3-9)5(6)7-8/h2-3H,1H3,(H2,6,7)
• InChIKey: UGWUYEXHMDPAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-amino-1-methylpyrazole-4-carbaldehyde
• Synonyms: 3-Amino-1-methyl-1H-pyrazole-4-carboxaldehyde 97%; 3-amino-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 886851-66-7
• MDL Number: MFCD00460466
• PubChem SID: 162078880
• PubChem CID: 18525942

CALCULATED PROPERTIES

• Acid pKa: 19.273243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5277083
• LogD (pH = 7.4): 0.52912176
• Log P: 0.5291398
• Molar Refractivity: 46.5593 cm^3
• Polarizability: 11.978419 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-134.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%