5-(bromomethyl)-1-methyl-1H-pyrazole

• ChemBase ID: 241261
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1(c(ccn1)CBr)C
• Canonical SMILES: Cn1nccc1CBr
• InChI: InChI=1S/C5H7BrN2/c1-8-5(4-6)2-3-7-8/h2-3H,4H2,1H3
• InChIKey: BTLMVZUBDGLVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-(bromomethyl)-1-methylpyrazole
• Synonyms: 5-(bromomethyl)-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD13180556
• PubChem SID: 164297171
• PubChem CID: 59589503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.093735
• LogD (pH = 7.4): 1.093843
• Log P: 1.0938443
• Molar Refractivity: 47.6893 cm^3
• Polarizability: 13.565112 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%