1-{4-[(4-amino-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(dimethylamino)ethan-1-one dihydrochloride

• ChemBase ID: 62906
• Molecular Formular: C13H25Cl2N5O
• Molecular Mass: 338.2765
• Monoisotopic Mass: 337.14361581
• SMILES: n1(ncc(c1)N)CC1CCN(C(=O)CN(C)C)CC1.Cl.Cl
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)Cn1ncc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C13H23N5O.2ClH/c1-16(2)10-13(19)17-5-3-11(4-6-17)8-18-9-12(14)7-15-18;;/h7,9,11H,3-6,8,10,14H2,1-2H3;2*1H
• InChIKey: UODDECBMSIZCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-amino-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(dimethylamino)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-{4-[(4-aminopyrazol-1-yl)methyl]piperidin-1-yl}-2-(dimethylamino)ethanone dihydrochloride
• Synonyms: 1-[4-(4-Amino-pyrazol-1-ylmethyl)-piperidin-1-yl]-2-dimethylamino-ethanone dihydrochloride

Database IDs

• MDL Number: MFCD21606164
• PubChem SID: 162028645
• PubChem CID: 71298895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8124433
• LogD (pH = 7.4): -1.1754842
• Log P: -0.82202035
• Molar Refractivity: 87.6311 cm^3
• Polarizability: 28.624357 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false