1-methyl-4-(1,2-oxazol-5-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 278300
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c1(c(cn(n1)C)c1oncc1)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)c1ccno1)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-11-4-5(6-2-3-9-14-6)7(10-11)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: NPLQXISDTNDUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05667169
• PubChem SID: 164334210
• PubChem CID: 4912975

CALCULATED PROPERTIES

• Acid pKa: 3.0898213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0042067
• LogD (pH = 7.4): -3.0866659
• Log P: 0.376311
• Molar Refractivity: 58.3013 cm^3
• Polarizability: 18.259794 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

Product Information

• Purity: 95%