ethyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 4704
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: C(=O)(OCC)c1c(nn(c1C)c1ccccc1)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
• InChIKey: BUIZDUYEIRRDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
• Synonyms: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 89193-18-0
• PubChem SID: 99443522; 160968136
• PubChem CID: 46937046; 656964

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7501473
• LogD (pH = 7.4): 2.750279
• Log P: 2.7502806
• Molar Refractivity: 70.9348 cm^3
• Polarizability: 27.197704 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.4
• LOG S: -3.9
• Solubility (Water): 3.55e-02 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB07051

Drug information: experimental