3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283837
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(cc(n(n1)C)C(=O)O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(n(n1)C)C(=O)O)CC
• InChI: InChI=1S/C10H15N3O3/c1-4-13(5-2)9(14)7-6-8(10(15)16)12(3)11-7/h6H,4-5H2,1-3H3,(H,15,16)
• InChIKey: PZTDZSXJNQXZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(diethylcarbamoyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06739384
• PubChem SID: 180669368
• PubChem CID: 7174539

CALCULATED PROPERTIES

• Acid pKa: 3.2574673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8470519
• LogD (pH = 7.4): -3.0586317
• Log P: 0.37614855
• Molar Refractivity: 70.0921 cm^3
• Polarizability: 21.552366 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.169

Product Information

• Purity: 95%