5-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 272810
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(c(c2cn(nc2)C)ocn1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1ocnc1C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-11-3-5(2-10-11)7-6(8(12)13)9-4-14-7/h2-4H,1H3,(H,12,13)
• InChIKey: RMHQDIJEJPSDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-(1-methyl-1H-pyrazol-4-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16065722
• PubChem SID: 164328720
• PubChem CID: 50988984

CALCULATED PROPERTIES

• Acid pKa: 3.8987997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6542373
• LogD (pH = 7.4): -3.2610977
• Log P: -0.04634302
• Molar Refractivity: 57.5687 cm^3
• Polarizability: 18.255907 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%