3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde

• ChemBase ID: 114679
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: [nH]1nc(c2c1c(C=O)cnc2)Cl
• Canonical SMILES: O=Cc1cncc2c1[nH]nc2Cl
• InChI: InChI=1S/C7H4ClN3O/c8-7-5-2-9-1-4(3-12)6(5)10-11-7/h1-3H,(H,10,11)
• InChIKey: BJYMCFNXPAADPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde
• IUPAC Traditional name: 3-chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde
• Synonyms: 3-Chloro-1H-pyrazolo[4,3-c]pyridine-7-carbaldehyde

Database IDs

• CAS Number: 93546-17-9
• MDL Number: MFCD05668045
• PubChem SID: 162099970
• PubChem CID: 2772065

CALCULATED PROPERTIES

• Acid pKa: 8.343082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4158572
• LogD (pH = 7.4): 0.566251
• Log P: 0.6153595
• Molar Refractivity: 46.3663 cm^3
• Polarizability: 17.62712 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.622

Product Information

• Purity: 95+%