4-amino-5-chloro-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 799776
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: [nH]1nc(c(c1Cl)N)C=O
• Canonical SMILES: O=Cc1n[nH]c(c1N)Cl
• InChI: InChI=1S/C4H4ClN3O/c5-4-3(6)2(1-9)7-8-4/h1H,6H2,(H,7,8)
• InChIKey: BKVYWOYVNJPAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 4-amino-5-chloro-1H-pyrazole-3-carbaldehyde
• Synonyms: 4-amino-5-chloro-1H-pyrazole-3-carbaldehyde

CALCULATED PROPERTIES

• Acid pKa: 13.456163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8046043
• LogD (pH = 7.4): 0.8046043
• Log P: 0.80460465
• Molar Refractivity: 35.4505 cm^3
• Polarizability: 12.234534 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%