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

• ChemBase ID: 24874
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: n1(nc(c(c1C)Br)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: HSTGVTRSHDNWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175203-24-4
• MDL Number: MFCD00068048
• PubChem SID: 160988181
• PubChem CID: 736757

CALCULATED PROPERTIES

• Acid pKa: 4.051925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4022573
• LogD (pH = 7.4): -0.25825402
• Log P: 2.661944
• Molar Refractivity: 84.1942 cm^3
• Polarizability: 27.20461 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-228°C
• Hydrophobicity(logP): 3.365

Safety Information

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

Product Information

• Purity: 95%; 97%