4-iodo-1-(triphenylmethyl)-1H-pyrazole

• ChemBase ID: 292320
• Molecular Formular: C22H17IN2
• Molecular Mass: 436.28825
• Monoisotopic Mass: 436.04364655
• SMILES: Ic1cn(nc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Ic1cnn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17IN2/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
• InChIKey: UJEYQAFIQWSUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-(triphenylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-(triphenylmethyl)pyrazole
• Synonyms: 4-Iodo-1-trityl-1H-pyrazole

Database IDs

• CAS Number: 191980-54-8
• PubChem SID: 180677851
• PubChem CID: 15324479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.486989
• LogD (pH = 7.4): 6.487005
• Log P: 6.4870057
• Molar Refractivity: 123.3741 cm^3
• Polarizability: 42.588623 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%