4-(4-bromo-1H-pyrazol-1-yl)-6-chloropyrimidine

• ChemBase ID: 75505
• Molecular Formular: C7H4BrClN4
• Molecular Mass: 259.49046
• Monoisotopic Mass: 257.93078583
• SMILES: n1cc(cn1c1cc(ncn1)Cl)Br
• Canonical SMILES: Brc1cnn(c1)c1ncnc(c1)Cl
• InChI: InChI=1S/C7H4BrClN4/c8-5-2-12-13(3-5)7-1-6(9)10-4-11-7/h1-4H
• InChIKey: BFFRQSAFKUZCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)-6-chloropyrimidine
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)-6-chloropyrimidine
• Synonyms: 4-(4-Bromo-1H-pyrazol-1-yl)-6-chloropyrimidine 98%

Database IDs

• MDL Number: MFCD09475880
• PubChem SID: 162040423
• PubChem CID: 26369852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3229578
• LogD (pH = 7.4): 2.3229856
• Log P: 2.322986
• Molar Refractivity: 54.8864 cm^3
• Polarizability: 19.94129 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant