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

• ChemBase ID: 49080
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H23N5O.ClH/c24-18(17-15-12-19-7-6-16(15)20-21-17)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14;/h1-5,19H,6-13H2,(H,20,21);1H
• InChIKey: WZHVTSHOVLBSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562303
• PubChem SID: 162053843
• PubChem CID: 56831986

CALCULATED PROPERTIES

• Acid pKa: 12.844971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1469104
• LogD (pH = 7.4): -0.26027513
• Log P: 0.82240224
• Molar Refractivity: 95.4534 cm^3
• Polarizability: 35.814655 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false