4-chloro-6-(4-iodo-1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 75490
• Molecular Formular: C7H4ClIN4
• Molecular Mass: 306.49093
• Monoisotopic Mass: 305.91692183
• SMILES: n1cc(cn1c1cc(ncn1)Cl)I
• Canonical SMILES: Ic1cnn(c1)c1ncnc(c1)Cl
• InChI: InChI=1S/C7H4ClIN4/c8-6-1-7(11-4-10-6)13-3-5(9)2-12-13/h1-4H
• InChIKey: SJJALIFOBUEFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-iodo-1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-iodopyrazol-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-(4-iodo-1H-pyrazol-1-yl)pyrimidine 98%

Database IDs

• MDL Number: MFCD09475879
• PubChem SID: 162040408
• PubChem CID: 26369834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4831488
• LogD (pH = 7.4): 2.4831774
• Log P: 2.483178
• Molar Refractivity: 60.6261 cm^3
• Polarizability: 22.319572 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant