ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate

• ChemBase ID: 240022
• Molecular Formular: C20H18Cl2N4O3
• Molecular Mass: 433.28792
• Monoisotopic Mass: 432.07559582
• SMILES: c1(c(cnn1Cc1ccccc1)C(=O)OCC)NC(=O)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1NC(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H18Cl2N4O3/c1-2-29-19(27)15-11-23-26(12-13-6-4-3-5-7-13)18(15)25-20(28)24-14-8-9-16(21)17(22)10-14/h3-11H,2,12H2,1H3,(H2,24,25,28)
• InChIKey: SCRJTXOZZNNOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}pyrazole-4-carboxylate
• Synonyms: ethyl 1-benzyl-5-{[(3,4-dichlorophenyl)carbamoyl]amino}-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD01164018
• PubChem SID: 164295932
• PubChem CID: 24159062

CALCULATED PROPERTIES

• Acid pKa: 11.08261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5786476
• LogD (pH = 7.4): 5.578568
• Log P: 5.578654
• Molar Refractivity: 125.2056 cm^3
• Polarizability: 42.362682 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.673

Product Information

• Purity: 95%