3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 60582
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: C1CNCc2c1[nH]nc2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CNCC2
• InChI: InChI=1S/C13H15N3/c1-9-2-4-10(5-3-9)13-11-8-14-7-6-12(11)15-16-13/h2-5,14H,6-8H2,1H3,(H,15,16)
• InChIKey: NMIYYRKHQJMJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(4-Methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Database IDs

• MDL Number: MFCD19103492
• PubChem SID: 162026323
• PubChem CID: 28750449

CALCULATED PROPERTIES

• Acid pKa: 14.429507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97717744
• LogD (pH = 7.4): 0.39702561
• Log P: 2.1134639
• Molar Refractivity: 66.0963 cm^3
• Polarizability: 26.149002 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false