4-fluoro-N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride

• ChemBase ID: 54995
• Molecular Formular: C21H22ClFN4O
• Molecular Mass: 400.8769832
• Monoisotopic Mass: 400.14661724
• SMILES: C1CNCc2c1n(nc2CN(C(=O)c1ccc(cc1)F)c1ccccc1)C.Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C21H21FN4O.ClH/c1-25-20-11-12-23-13-18(20)19(24-25)14-26(17-5-3-2-4-6-17)21(27)15-7-9-16(22)10-8-15;/h2-10,23H,11-14H2,1H3;1H
• InChIKey: OCBMVHZMHMSBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• IUPAC Traditional name: 4-fluoro-N-({1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• Synonyms: 4-Fluoro-N-[(1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]-pyridin-3-yl)methyl]-N-phenylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD12028341
• PubChem SID: 162059758
• PubChem CID: 56777512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10152275
• LogD (pH = 7.4): 1.6088365
• Log P: 2.5952406
• Molar Refractivity: 114.4631 cm^3
• Polarizability: 38.828087 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false