3,5-diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

• ChemBase ID: 157929
• Molecular Formular: C16H18Cl2N2O4
• Molecular Mass: 373.23112
• Monoisotopic Mass: 372.06436243
• SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)c1ccc(cc1Cl)Cl
• Canonical SMILES: CCOC(=O)C1(C)CC(=NN1c1ccc(cc1Cl)Cl)C(=O)OCC
• InChI: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
• InChIKey: OPGCOAPTHCZZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: mefenpyr-diethyl
• Synonyms: 1-(2,4-Dichlorophenyl)-4,5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester; Mefenpyr-diethyl; 1-(2,4-二氯苯基)-4,5-二氢-5-甲基-1H-吡唑-3,5-二羧酸二乙酯; 吡唑解草酯

Database IDs

• CAS Number: 135590-91-9
• MDL Number: MFCD09753375
• PubChem SID: 24869886; 162252065
• PubChem CID: 10937610

CALCULATED PROPERTIES

• Acid pKa: 19.14093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7355285
• LogD (pH = 7.4): 4.7355285
• Log P: 4.7355285
• Molar Refractivity: 100.8612 cm^3
• Polarizability: 35.28532 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60-61
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H18Cl2N2O4

DETAILS

Sigma Aldrich - 46302

Legal Information
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