N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride

• ChemBase ID: 49785
• Molecular Formular: C12H23Cl2N5O
• Molecular Mass: 324.24992
• Monoisotopic Mass: 323.12796574
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)c1n[nH]c2c1CNCC2)C.Cl.Cl
• InChI: InChI=1S/C12H21N5O.2ClH/c1-17(2)7-3-5-14-12(18)11-9-8-13-6-4-10(9)15-16-11;;/h13H,3-8H2,1-2H3,(H,14,18)(H,15,16);2*1H
• InChIKey: IWUROPDDABZVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide dihydrochloride
• Synonyms: N-[3-(Dimethylamino)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide diHCl

Database IDs

• MDL Number: MFCD13562682
• PubChem SID: 162054548
• PubChem CID: 56832172

CALCULATED PROPERTIES

• Acid pKa: 11.875624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.9232183
• LogD (pH = 7.4): -3.783806
• Log P: -0.89426225
• Molar Refractivity: 72.7785 cm^3
• Polarizability: 26.96248 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false