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

• ChemBase ID: 3881
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: O=C(OCC)c1c(C)n[nH]c1C
• Canonical SMILES: CCOC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
• InChIKey: BCKARVLFIJPHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-2H-pyrazole-4-carboxylate; ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• Synonyms: Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate; 3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrazole; ethyl 3,5-dimethyl-1H-4-pyrazolecarboxylate; 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 35691-93-1
• MDL Number: MFCD00159638
• PubChem SID: 160967317; 46506928
• PubChem CID: 215436

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96809053
• LogD (pH = 7.4): 0.9605391
• Log P: 0.9686462
• Molar Refractivity: 46.2605 cm^3
• Polarizability: 16.966255 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -0.65
• Solubility (Water): 3.76e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 92 - 94 °C; 92-94°C; 95-96°C
• Hydrophobicity(logP): 1.685

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%; 98%

DETAILS

DrugBank - DB04271

Drug information: experimental