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

• ChemBase ID: 283820
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c1(c2nn(CC(=O)O)cc2)c(nn(c1)C)C
• Canonical SMILES: Cc1nn(cc1c1ccn(n1)CC(=O)O)C
• InChI: InChI=1S/C10H12N4O2/c1-7-8(5-13(2)11-7)9-3-4-14(12-9)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: GASOXLGVGBVWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970841
• PubChem SID: 180669351
• PubChem CID: 19621295

CALCULATED PROPERTIES

• Acid pKa: 3.9133983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1452779
• LogD (pH = 7.4): -2.747731
• Log P: 0.3101956
• Molar Refractivity: 79.3051 cm^3
• Polarizability: 22.632776 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%