3-(1,3-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 283727
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(C2=NOC(C2)C(=O)O)c(nn(c1)C)C
• Canonical SMILES: Cc1nn(cc1C1=NOC(C1)C(=O)O)C
• InChI: InChI=1S/C9H11N3O3/c1-5-6(4-12(2)10-5)7-3-8(9(13)14)15-11-7/h4,8H,3H2,1-2H3,(H,13,14)
• InChIKey: QUVWSZLZALZWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1,3-dimethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805566
• PubChem SID: 180669258
• PubChem CID: 19623161

CALCULATED PROPERTIES

• Acid pKa: 3.5970807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1263802
• LogD (pH = 7.4): -3.33022
• Log P: -0.6128222
• Molar Refractivity: 62.2299 cm^3
• Polarizability: 19.350084 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%