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

• ChemBase ID: 2881
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: O=C(OCC)c1c(nn(c1C)c1ccc(cc1)N)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N
• InChI: InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
• InChIKey: FIEYZIRYXYDMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 257863-04-0
• MDL Number: MFCD00220948
• PubChem SID: 160966328; 46508369
• PubChem CID: 656966

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8627306
• LogD (pH = 7.4): 1.9205648
• Log P: 1.9213548
• Molar Refractivity: 75.6352 cm^3
• Polarizability: 28.331997 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.47
• LOG S: -2.76
• Solubility (Water): 4.48e-01 g/l

PROPERTIES

Product Information

• Purity: 90%

DETAILS

DrugBank - DB03183

Drug information: experimental