methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 120758
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(n(nc(c1Br)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc(c1Br)C
• InChI: InChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
• InChIKey: NWCFXOKZBLZXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-2,5-dimethylpyrazole-3-carboxylate
• Synonyms: methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD19691762
• PubChem SID: 162215111
• PubChem CID: 56723871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2246938
• LogD (pH = 7.4): 1.2247066
• Log P: 1.2247068
• Molar Refractivity: 59.0785 cm^3
• Polarizability: 18.150152 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true