methyl 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate

• ChemBase ID: 60319
• Molecular Formular: C14H15BrN2O2
• Molecular Mass: 323.1851
• Monoisotopic Mass: 322.03168973
• SMILES: n1(c(c(c(n1)C)Br)C)Cc1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-5-4-6-12(7-11)14(18)19-3/h4-7H,8H2,1-3H3
• InChIKey: GDHNOIBECCYEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
• Synonyms: Methyl 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-methyl]benzoate; Methyl 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate

Database IDs

• CAS Number: 175203-23-3
• MDL Number: MFCD00068047
• PubChem SID: 162026060
• PubChem CID: 2779055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2280262
• LogD (pH = 7.4): 3.2287312
• Log P: 3.22874
• Molar Refractivity: 88.9633 cm^3
• Polarizability: 29.257397 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%