[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 34305
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: s1c(ccc1)c1[nH]ncc1CO
• Canonical SMILES: OCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C8H8N2OS/c11-5-6-4-9-10-8(6)7-2-1-3-12-7/h1-4,11H,5H2,(H,9,10)
• InChIKey: FTMOMXZFKPMKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [3-(thiophen-2-yl)-2H-pyrazol-4-yl]methanol
• Synonyms: (5-Thien-2-yl-1H-pyrazol-4-yl)methanol; [5-(2-thienyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD06202709; MFCD09864606
• PubChem SID: 160997612
• PubChem CID: 16767525

CALCULATED PROPERTIES

• Acid pKa: 12.500468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8543622
• LogD (pH = 7.4): 0.850075
• Log P: 0.8544546
• Molar Refractivity: 48.4649 cm^3
• Polarizability: 19.193344 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false