4-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 69822
• Molecular Formular: C14H11ClIN3O
• Molecular Mass: 399.61411
• Monoisotopic Mass: 398.96353767
• SMILES: c1(c2c(ccn1)n(nc2I)Cc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1ccnc2Cl)I
• InChI: InChI=1S/C14H11ClIN3O/c1-20-10-4-2-9(3-5-10)8-19-11-6-7-17-13(15)12(11)14(16)18-19/h2-7H,8H2,1H3
• InChIKey: LTPHGFLBWHINDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 4-chloro-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine
• Synonyms: 4-Chloro-3-iodo-1-(4-methoxybenzyl)-1H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 1246349-97-2
• MDL Number: MFCD19689569
• PubChem SID: 162035547
• PubChem CID: 56965745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5541878
• LogD (pH = 7.4): 3.5548587
• Log P: 3.554867
• Molar Refractivity: 99.1447 cm^3
• Polarizability: 34.751537 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%