1-methyl-3-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283830
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: c1(cc(n(n1)C)C(=O)O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C10H13N3O4/c1-12-8(10(15)16)6-7(11-12)9(14)13-2-4-17-5-3-13/h6H,2-5H2,1H3,(H,15,16)
• InChIKey: HLHCCAFKPMFFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(morpholine-4-carbonyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(morpholin-4-ylcarbonyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06739383
• PubChem SID: 180669361
• PubChem CID: 7174541

CALCULATED PROPERTIES

• Acid pKa: 3.2574532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7791805
• LogD (pH = 7.4): -3.9907506
• Log P: -0.5559678
• Molar Refractivity: 69.6694 cm^3
• Polarizability: 21.608746 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.062

Product Information

• Purity: 95%