1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine hydrochloride

• ChemBase ID: 49067
• Molecular Formular: C11H17ClN4O
• Molecular Mass: 256.73188
• Monoisotopic Mass: 256.10908886
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CCCC1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCCC1.Cl
• InChI: InChI=1S/C11H16N4O.ClH/c16-11(15-5-1-2-6-15)10-8-7-12-4-3-9(8)13-14-10;/h12H,1-7H2,(H,13,14);1H
• InChIKey: KJYARHNCDGZKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine hydrochloride
• Synonyms: 1-Pyrrolidinyl(4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)methanone hydrochloride

Database IDs

• CAS Number: 1219976-21-2
• MDL Number: MFCD13562290
• PubChem SID: 162053830
• PubChem CID: 56831964

CALCULATED PROPERTIES

• Acid pKa: 12.847661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.048001
• LogD (pH = 7.4): -1.3396629
• Log P: -0.34339297
• Molar Refractivity: 62.3317 cm^3
• Polarizability: 22.877247 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false