(4-amino-5-chloro-1H-pyrazol-3-yl)methanol

• ChemBase ID: 799775
• Molecular Formular: C4H6ClN3O
• Molecular Mass: 147.56294
• Monoisotopic Mass: 147.01993951
• SMILES: C(O)c1n[nH]c(c1N)Cl
• Canonical SMILES: OCc1n[nH]c(c1N)Cl
• InChI: InChI=1S/C4H6ClN3O/c5-4-3(6)2(1-9)7-8-4/h9H,1,6H2,(H,7,8)
• InChIKey: YFKAUGRCUQZOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-5-chloro-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (4-amino-5-chloro-1H-pyrazol-3-yl)methanol
• Synonyms: (4-amino-5-chloro-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 1301742-16-4

CALCULATED PROPERTIES

• Acid pKa: 13.731457
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9183216
• LogD (pH = 7.4): -0.9183189
• Log P: -0.9183187
• Molar Refractivity: 35.5454 cm^3
• Polarizability: 12.766631 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%