5-chloro-1H-indazole-3-carbonitrile

• ChemBase ID: 270965
• Molecular Formular: C8H4ClN3
• Molecular Mass: 177.59046
• Monoisotopic Mass: 177.00937482
• SMILES: n1c(c2c([nH]1)ccc(c2)Cl)C#N
• Canonical SMILES: Clc1cc2c(n[nH]c2cc1)C#N
• InChI: InChI=1S/C8H4ClN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,(H,11,12)
• InChIKey: QMIBICADHKQAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 5-chloro-1H-indazole-3-carbonitrile
• Synonyms: 5-chloro-1H-indazole-3-carbonitrile

Database IDs

• MDL Number: MFCD07371575
• PubChem SID: 164326875
• PubChem CID: 44558595

CALCULATED PROPERTIES

• Acid pKa: 12.694462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1422987
• LogD (pH = 7.4): 2.1422968
• Log P: 2.142299
• Molar Refractivity: 46.2275 cm^3
• Polarizability: 18.34422 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%