1-(3-bromopropyl)-3-nitro-1H-pyrazole

• ChemBase ID: 270901
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: c1([N+](=O)[O-])nn(cc1)CCCBr
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CCCBr
• InChI: InChI=1S/C6H8BrN3O2/c7-3-1-4-9-5-2-6(8-9)10(11)12/h2,5H,1,3-4H2
• InChIKey: SRIYOBJOTYUNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-3-nitro-1H-pyrazole
• IUPAC Traditional name: 1-(3-bromopropyl)-3-nitropyrazole
• Synonyms: 1-(3-bromopropyl)-3-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD14594889
• PubChem SID: 164326811
• PubChem CID: 50987301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8454925
• LogD (pH = 7.4): 1.8454925
• Log P: 1.8454925
• Molar Refractivity: 59.7918 cm^3
• Polarizability: 17.507399 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%