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

• ChemBase ID: 57352
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1cc(cn1CCC(=O)OC)Br
• Canonical SMILES: COC(=O)CCn1cc(cn1)Br
• InChI: InChI=1S/C7H9BrN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
• InChIKey: HIBCHSRWJQMUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-bromopyrazol-1-yl)propanoate
• Synonyms: Methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate

Database IDs

• CAS Number: 1007517-46-5
• MDL Number: MFCD08701079
• PubChem SID: 162062115
• PubChem CID: 23006107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0307254
• LogD (pH = 7.4): 1.0307482
• Log P: 1.0307486
• Molar Refractivity: 58.1373 cm^3
• Polarizability: 18.301453 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%