1-tert-butyl-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 269424
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1(c(cc(n1)C)O)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)O)C(C)(C)C
• InChI: InChI=1S/C8H14N2O/c1-6-5-7(11)10(9-6)8(2,3)4/h5,11H,1-4H3
• InChIKey: NNJLDGRQJJCNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-tert-butyl-5-methylpyrazol-3-ol
• Synonyms: 1-tert-butyl-3-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD00106918
• PubChem SID: 164325334
• PubChem CID: 18756431

CALCULATED PROPERTIES

• Acid pKa: 7.4646764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.366142
• LogD (pH = 7.4): 1.110966
• Log P: 1.3721614
• Molar Refractivity: 54.5927 cm^3
• Polarizability: 16.790478 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%