2-[4-bromo-3-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283849
• Molecular Formular: C10H11BrN4O2
• Molecular Mass: 299.12394
• Monoisotopic Mass: 298.00653761
• SMILES: c1(c2nn(cc2Br)CC(=O)O)c(n(nc1)C)C
• Canonical SMILES: OC(=O)Cn1cc(c(n1)c1cnn(c1C)C)Br
• InChI: InChI=1S/C10H11BrN4O2/c1-6-7(3-12-14(6)2)10-8(11)4-15(13-10)5-9(16)17/h3-4H,5H2,1-2H3,(H,16,17)
• InChIKey: RLPXWPKDULQGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-bromo-3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-bromo-3-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD04970863
• PubChem SID: 180669380
• PubChem CID: 19621312

CALCULATED PROPERTIES

• Acid pKa: 3.0741503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1286031
• LogD (pH = 7.4): -2.1628067
• Log P: 1.0019329
• Molar Refractivity: 87.4861 cm^3
• Polarizability: 25.537895 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%