1-methyl-4-(1,2-oxazol-5-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 28308
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(c(cnn1C)c1oncc1)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)ncc1c1ccno1
• InChI: InChI=1S/C8H7N3O3/c1-11-7(8(12)13)5(4-9-11)6-2-3-10-14-6/h2-4H,1H3,(H,12,13)
• InChIKey: IPKLNHHOWOKQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1,2-oxazol-5-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-(1,2-oxazol-5-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-4-(1,2-oxazol-5-yl)-1H-pyrazole-5-carboxylic acid; 4-Isoxazol-5-yl-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD04971126
• PubChem SID: 160991615
• PubChem CID: 4912935

CALCULATED PROPERTIES

• Acid pKa: 3.1866944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.380965
• LogD (pH = 7.4): -3.5375912
• Log P: -0.08953821
• Molar Refractivity: 58.5508 cm^3
• Polarizability: 18.258581 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.443

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%