4-[(4-bromo-1H-pyrazol-1-yl)methyl]-5-chloro-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 244019
• Molecular Formular: C9H10BrClN4
• Molecular Mass: 289.5595
• Monoisotopic Mass: 287.97773602
• SMILES: c1(c(n(nc1C)C)Cl)Cn1ncc(c1)Br
• Canonical SMILES: Brc1cnn(c1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C9H10BrClN4/c1-6-8(9(11)14(2)13-6)5-15-4-7(10)3-12-15/h3-4H,5H2,1-2H3
• InChIKey: JWGMVBSCNWNGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]-5-chloro-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[(4-bromopyrazol-1-yl)methyl]-5-chloro-1,3-dimethylpyrazole
• Synonyms: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]-5-chloro-1,3-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12823050
• PubChem SID: 164299929
• PubChem CID: 61034893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7723515
• LogD (pH = 7.4): 1.7726139
• Log P: 1.7726172
• Molar Refractivity: 85.4976 cm^3
• Polarizability: 23.715517 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%