ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 38181
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n[nH]c(c1)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
• InChIKey: RCXMILPYEKVQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate; ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2H-pyrazole-3-carboxylate; ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate; 3-tert-Butyl-1H-pyrazole-5-carboxylic acid ethyl ester; Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate; ethyl 3-(tert-butyl)-1H-pyrazole-5-carboxylate; 3-叔丁基-1H-吡唑-5-甲基乙酯

Database IDs

• CAS Number: 916791-97-4; 83405-70-3
• MDL Number: MFCD00173782
• PubChem SID: 161001488
• PubChem CID: 2743509

CALCULATED PROPERTIES

• Acid pKa: 10.122704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2886114
• LogD (pH = 7.4): 2.2878208
• Log P: 2.2886224
• Molar Refractivity: 54.6907 cm^3
• Polarizability: 20.712608 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%