3-methyl-1H-pyrazol-5-yl propanoate

• ChemBase ID: 295236
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: CCC(=O)Oc1cc(n[nH]1)C
• Canonical SMILES: CCC(=O)Oc1[nH]nc(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-7(10)11-6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: LLXLTDYRJYUKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazol-5-yl propanoate
• IUPAC Traditional name: 5-methyl-2H-pyrazol-3-yl propanoate
• Synonyms: 3-Methyl-1H-pyrazole-5-carboxylic acid ethyl ester; Ethyl 3-methyl-1H-pyrazole-5-carboxylate; 3-甲基-1H-吡唑-5-甲酸乙酯

Database IDs

• CAS Number: 4027-57-0
• EC Number: 223-702-0
• MDL Number: MFCD00052514
• Beilstein Number: 4192
• PubChem SID: 180680767
• PubChem CID: 42552684

CALCULATED PROPERTIES

• Acid pKa: 9.048246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80505234
• LogD (pH = 7.4): 0.7964635
• Log P: 0.8058878
• Molar Refractivity: 39.3495 cm^3
• Polarizability: 15.214061 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%