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

• ChemBase ID: 101805
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(c(cnn1C)C=O)N
• Canonical SMILES: O=Cc1cnn(c1N)C
• InChI: InChI=1S/C5H7N3O/c1-8-5(6)4(3-9)2-7-8/h2-3H,6H2,1H3
• InChIKey: NDGIYFSWJGZTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-amino-1-methylpyrazole-4-carbaldehyde
• Synonyms: 5-amino-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 62564-90-3
• MDL Number: MFCD08690324
• PubChem SID: 162088978
• PubChem CID: 12332515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.023319779
• LogD (pH = 7.4): 0.02396504
• Log P: 0.023973273
• Molar Refractivity: 45.4991 cm^3
• Polarizability: 11.984 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%