(1-ethyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 57594
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(cc(cn1)CO)CC
• Canonical SMILES: OCc1cnn(c1)CC
• InChI: InChI=1S/C6H10N2O/c1-2-8-4-6(5-9)3-7-8/h3-4,9H,2,5H2,1H3
• InChIKey: GRNICTDYQNKYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-ethylpyrazol-4-yl)methanol
• Synonyms: (1-Ethyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 905307-04-2
• MDL Number: MFCD02253733
• PubChem SID: 162062357
• PubChem CID: 4711794

CALCULATED PROPERTIES

• Acid pKa: 14.614627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.009497946
• LogD (pH = 7.4): -0.009436746
• Log P: -0.009435939
• Molar Refractivity: 46.5259 cm^3
• Polarizability: 13.204159 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false