{1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride

• ChemBase ID: 55854
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: C1CNCc2c1n(nc2CO)CC.Cl
• Canonical SMILES: OCc1nn(c2c1CNCC2)CC.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-2-12-9-3-4-10-5-7(9)8(6-13)11-12;/h10,13H,2-6H2,1H3;1H
• InChIKey: XBJWZAJWIIMNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride
• IUPAC Traditional name: {1-ethyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride
• Synonyms: (1-Ethyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)methanol hydrochloride

Database IDs

• MDL Number: MFCD19103488
• PubChem SID: 162060617
• PubChem CID: 56773811

CALCULATED PROPERTIES

• Acid pKa: 14.012761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3201509
• LogD (pH = 7.4): -1.6062123
• Log P: -0.6384271
• Molar Refractivity: 62.5492 cm^3
• Polarizability: 19.439909 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false