[1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanol

• ChemBase ID: 92623
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: s1c(ccc1)c1cc(nn1C)CO
• Canonical SMILES: OCc1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C9H10N2OS/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
• InChIKey: HJYKWWXWCFOUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl]methanol
• IUPAC Traditional name: [1-methyl-5-(thiophen-2-yl)pyrazol-3-yl]methanol
• Synonyms: (1-methyl-5-thien-2-yl-1H-pyrazol-3-yl)methanol; (1-Methyl-5-thien-2-yl-1H-pyrazol-3-yl)methanol 97%

Database IDs

• CAS Number: 879896-47-6
• MDL Number: MFCD08435882
• PubChem SID: 162079321
• PubChem CID: 18525806

CALCULATED PROPERTIES

• Acid pKa: 13.995905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.059592
• LogD (pH = 7.4): 1.0596023
• Log P: 1.0596025
• Molar Refractivity: 63.1587 cm^3
• Polarizability: 20.95403 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C

Product Information

• Purity: 97%