2-(dimethylamino)-N-[1-(piperidin-4-ylmethyl)-1H-pyrazol-4-yl]acetamide trihydrochloride

• ChemBase ID: 62927
• Molecular Formular: C13H26Cl3N5O
• Molecular Mass: 374.73744
• Monoisotopic Mass: 373.12029352
• SMILES: n1(ncc(c1)NC(=O)CN(C)C)CC1CCNCC1.Cl.Cl.Cl
• Canonical SMILES: CN(CC(=O)Nc1cnn(c1)CC1CCNCC1)C.Cl.Cl.Cl
• InChI: InChI=1S/C13H23N5O.3ClH/c1-17(2)10-13(19)16-12-7-15-18(9-12)8-11-3-5-14-6-4-11;;;/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,16,19);3*1H
• InChIKey: GZVBIGPCTDHQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[1-(piperidin-4-ylmethyl)-1H-pyrazol-4-yl]acetamide trihydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]acetamide trihydrochloride
• Synonyms: 2-Dimethylamino-N-(1-piperidin-4-ylmethyl-1H-pyrazol-4-yl)-acetamide trihydrochloride

Database IDs

• MDL Number: MFCD21606181
• PubChem SID: 162028666
• PubChem CID: 71298906

CALCULATED PROPERTIES

• Acid pKa: 11.467445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.150162
• LogD (pH = 7.4): -3.2957351
• Log P: -0.5806449
• Molar Refractivity: 88.2278 cm^3
• Polarizability: 28.997303 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false