4-bromo-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole

• ChemBase ID: 28343
• Molecular Formular: C7H7BrN4
• Molecular Mass: 227.06128
• Monoisotopic Mass: 225.98540824
• SMILES: c1(c2c(c[nH]n2)Br)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1n[nH]cc1Br
• InChI: InChI=1S/C7H7BrN4/c1-12-4-5(2-10-12)7-6(8)3-9-11-7/h2-4H,1H3,(H,9,11)
• InChIKey: KFDMAELXRTZPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(1-methylpyrazol-4-yl)-1H-pyrazole
• Synonyms: 4-Bromo-1'-methyl-1H,1'H-3,4'-bipyrazole

Database IDs

• MDL Number: MFCD04970825
• PubChem SID: 160991650
• PubChem CID: 16640641

CALCULATED PROPERTIES

• Acid pKa: 13.443907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5070713
• LogD (pH = 7.4): 1.5071172
• Log P: 1.5071182
• Molar Refractivity: 61.0358 cm^3
• Polarizability: 19.476973 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false