ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 4046
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: O=C(OCC)c1c(C)nn(c1C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
• InChIKey: ZDSXCFSUGVAQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate; ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate
• Synonyms: Ethyl 3,5-dimethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate; 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester; Ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 849416-70-2
• MDL Number: MFCD08443956
• PubChem SID: 46507765; 160967481
• PubChem CID: 656965

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5924761
• LogD (pH = 7.4): 2.5926077
• Log P: 2.5926094
• Molar Refractivity: 77.398 cm^3
• Polarizability: 29.713392 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -3.08
• Solubility (Water): 2.31e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

DrugBank - DB04469

Drug information: experimental