4-(3-bromopropyl)-1-methyl-1H-pyrazole

• ChemBase ID: 259892
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: n1n(cc(c1)CCCBr)C
• Canonical SMILES: BrCCCc1cnn(c1)C
• InChI: InChI=1S/C7H11BrN2/c1-10-6-7(5-9-10)3-2-4-8/h5-6H,2-4H2,1H3
• InChIKey: IFOGCDKQKBWMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromopropyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-(3-bromopropyl)-1-methylpyrazole
• Synonyms: 4-(3-bromopropyl)-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12197058
• PubChem SID: 164315802
• PubChem CID: 45791463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.906949
• LogD (pH = 7.4): 1.9070716
• Log P: 1.9070731
• Molar Refractivity: 57.1678 cm^3
• Polarizability: 17.0945 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%