2-[1-(6-chloropyrazin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 242019
• Molecular Formular: C11H11ClN4O2
• Molecular Mass: 266.68364
• Monoisotopic Mass: 266.05705329
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1nc(Cl)cnc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1cncc(n1)Cl
• InChI: InChI=1S/C11H11ClN4O2/c1-6-8(3-11(17)18)7(2)16(15-6)10-5-13-4-9(12)14-10/h4-5H,3H2,1-2H3,(H,17,18)
• InChIKey: JLYNNBLZKFLTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-chloropyrazin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(6-chloropyrazin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: 2-[1-(6-chloropyrazin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD22565970
• PubChem SID: 164297929
• PubChem CID: 71756922

CALCULATED PROPERTIES

• Acid pKa: 3.5532074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98886317
• LogD (pH = 7.4): -2.3666685
• Log P: 0.73718417
• Molar Refractivity: 67.3343 cm^3
• Polarizability: 24.743584 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%