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

• ChemBase ID: 80605
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1c(cc(n1C)C)CO
• Canonical SMILES: OCc1nn(c(c1)C)C
• InChI: InChI=1S/C6H10N2O/c1-5-3-6(4-9)7-8(5)2/h3,9H,4H2,1-2H3
• InChIKey: XJBMHIHXRARJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-dimethyl-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (1,5-dimethylpyrazol-3-yl)methanol
• Synonyms: (1,5-Dimethyl-1H-pyrazol-3-yl)methanol; 1,5-Dimethyl-3-(hydroxymethyl)-1H-pyrazole; (1,5-dimethyl-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 153912-60-8
• MDL Number: MFCD03659702
• PubChem SID: 162067725
• PubChem CID: 2776366

CALCULATED PROPERTIES

• Acid pKa: 14.097878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.085289456
• LogD (pH = 7.4): -0.08521176
• Log P: -0.08521068
• Molar Refractivity: 46.4048 cm^3
• Polarizability: 13.128994 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/2mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%