1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 67417
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: C1c2c(CCN1)n(nc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc2c1CCNC2
• InChI: InChI=1S/C12H13N3/c1-2-4-11(5-3-1)15-12-6-7-13-8-10(12)9-14-15/h1-5,9,13H,6-8H2
• InChIKey: RPKPHRFHSJZLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 1-phenyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 4,5,6,7-Tetrahydro-1-phenyl-1H-pyrazolo[4,3-c]pyridine; 1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 396133-34-9
• MDL Number: MFCD11044739
• PubChem SID: 162033152
• PubChem CID: 21973792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5359999
• LogD (pH = 7.4): 0.09315594
• Log P: 1.3486013
• Molar Refractivity: 60.9652 cm^3
• Polarizability: 23.675507 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.419

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%