ethyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 63755
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(n[nH]c(c1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-4-13-9(12)8-5-7(6(2)3)10-11-8/h5-6H,4H2,1-3H3,(H,10,11)
• InChIKey: ILTUMWMASHHTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(propan-2-yl)-1H-pyrazole-3-carboxylate; ethyl 3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-isopropyl-1H-pyrazole-3-carboxylate; ethyl 5-isopropyl-2H-pyrazole-3-carboxylate
• Synonyms: 5-Isopropylpyrazole-3-carboxylic acid ethyl ester; Ethyl 5-isopropylpyrazole-3-carboxylate; Ethyl 5-Isopropylpyrazole-3-carboxylate; ethyl 3-isopropyl-1H-pyrazole-5-carboxylate; ethyl 5-isopropyl-1H-pyrazole-3-carboxylate; 5-异丙基吡唑-3-甲酸乙酯

Database IDs

• CAS Number: 78208-72-7
• MDL Number: MFCD03232642; MFCD08533270
• PubChem SID: 162029494
• PubChem CID: 6422484

CALCULATED PROPERTIES

• Acid pKa: 8.914667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.932404
• LogD (pH = 7.4): 1.9198536
• Log P: 1.9326081
• Molar Refractivity: 50.1897 cm^3
• Polarizability: 18.874407 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 75°C

Safety Information

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

Product Information

• Purity: 97%; 98%