(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methanol

• ChemBase ID: 28347
• Molecular Formular: C6H9BrN2O
• Molecular Mass: 205.05246
• Monoisotopic Mass: 203.98982492
• SMILES: n1(nc(c(c1C)Br)C)CO
• Canonical SMILES: OCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C6H9BrN2O/c1-4-6(7)5(2)9(3-10)8-4/h10H,3H2,1-2H3
• InChIKey: ZPUHCXLBXSSWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methanol
• IUPAC Traditional name: (4-bromo-3,5-dimethylpyrazol-1-yl)methanol
• Synonyms: (4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methanol

Database IDs

• CAS Number: 94230-83-8
• MDL Number: MFCD00085534
• PubChem SID: 160991654
• PubChem CID: 96714

CALCULATED PROPERTIES

• Acid pKa: 13.110311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9203605
• LogD (pH = 7.4): 0.9207827
• Log P: 0.92078894
• Molar Refractivity: 53.4272 cm^3
• Polarizability: 16.107292 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false