2-(1H-pyrazol-4-yl)-2-azaspiro[4.4]nonane-1,3-dione hydrochloride

• ChemBase ID: 265660
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: N1(C(=O)CC2(C1=O)CCCC2)c1c[nH]nc1.Cl
• Canonical SMILES: O=C1CC2(C(=O)N1c1cn[nH]c1)CCCC2.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c15-9-5-11(3-1-2-4-11)10(16)14(9)8-6-12-13-7-8;/h6-7H,1-5H2,(H,12,13);1H
• InChIKey: DJIVBBMMCFSYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)-2-azaspiro[4.4]nonane-1,3-dione hydrochloride
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)-2-azaspiro[4.4]nonane-1,3-dione hydrochloride
• Synonyms: 2-(1H-pyrazol-4-yl)-2-azaspiro[4.4]nonane-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD14705817
• PubChem SID: 164321570
• PubChem CID: 47002477

CALCULATED PROPERTIES

• Acid pKa: 13.062355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7167359
• LogD (pH = 7.4): 0.7167577
• Log P: 0.71675897
• Molar Refractivity: 57.1184 cm^3
• Polarizability: 21.73151 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.344

Product Information

• Purity: 95%