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

• ChemBase ID: 292309
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: OCc1n[nH]c(c2cccnc2)c1
• Canonical SMILES: OCc1n[nH]c(c1)c1cccnc1
• InChI: InChI=1S/C9H9N3O/c13-6-8-4-9(12-11-8)7-2-1-3-10-5-7/h1-5,13H,6H2,(H,11,12)
• InChIKey: KTDQXYBGZACTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyridin-3-yl)-1H-pyrazol-3-yl]methanol
• IUPAC Traditional name: [5-(pyridin-3-yl)-1H-pyrazol-3-yl]methanol
• Synonyms: (5-(Pyridin-3-yl)-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 287494-03-5
• MDL Number: MFCD20527516
• PubChem SID: 180677840
• PubChem CID: 65717003

CALCULATED PROPERTIES

• Acid pKa: 10.6281805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09149597
• LogD (pH = 7.4): -0.05957424
• Log P: -0.058894012
• Molar Refractivity: 48.8959 cm^3
• Polarizability: 19.640316 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%