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

• ChemBase ID: 54996
• Molecular Formular: C21H22Cl2N4O
• Molecular Mass: 417.33158
• Monoisotopic Mass: 416.1170667
• SMILES: C1CNCc2c1n(nc2CN(C(=O)c1c(cccc1)Cl)c1ccccc1)C.Cl
• Canonical SMILES: Clc1ccccc1C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C21H21ClN4O.ClH/c1-25-20-11-12-23-13-17(20)19(24-25)14-26(15-7-3-2-4-8-15)21(27)16-9-5-6-10-18(16)22;/h2-10,23H,11-14H2,1H3;1H
• InChIKey: HHZOUGSRLUCFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-({1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• Synonyms: 2-Chloro-N-[(1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)methyl]-N-phenylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD12028344
• PubChem SID: 162059759
• PubChem CID: 56777513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35982
• LogD (pH = 7.4): 2.0701792
• Log P: 3.0565834
• Molar Refractivity: 119.0515 cm^3
• Polarizability: 41.056408 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