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

• ChemBase ID: 88991
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: [nH]1c(cc(n1)CO)c1cccs1
• Canonical SMILES: OCc1n[nH]c(c1)c1cccs1
• InChI: InChI=1S/C8H8N2OS/c11-5-6-4-7(10-9-6)8-2-1-3-12-8/h1-4,11H,5H2,(H,9,10)
• InChIKey: NDPYGRUIEXRXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852228-02-5
• MDL Number: MFCD07368555
• PubChem SID: 162075877
• PubChem CID: 7060531

CALCULATED PROPERTIES

• Acid pKa: 12.670418
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.93591243
• LogD (pH = 7.4): 0.935924
• Log P: 0.93592644
• Molar Refractivity: 47.9427 cm^3
• Polarizability: 19.193172 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%