ethyl 5-propyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 58121
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: [nH]1c(cc(n1)C(=O)OCC)CCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)CCC
• InChI: InChI=1S/C9H14N2O2/c1-3-5-7-6-8(11-10-7)9(12)13-4-2/h6H,3-5H2,1-2H3,(H,10,11)
• InChIKey: SUALHSUMUQQLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-propyl-1H-pyrazole-3-carboxylate; ethyl 3-propyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-propyl-1H-pyrazole-3-carboxylate; ethyl 5-propyl-2H-pyrazole-3-carboxylate
• Synonyms: Ethyl 5-propyl-1H-pyrazole-3-carboxylate; 5-n-Propyl-1H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 5-n-propyl-1H-pyrazole-3-carboxylate; Ethyl 3-propyl-1H-pyrazole-5-carboxylate; 3-正丙基吡唑-5-甲酸乙酯

Database IDs

• CAS Number: 92945-27-2
• EC Number: 000-000-0
• MDL Number: MFCD02093950; MFCD08700607
• Beilstein Number: 7634535
• PubChem SID: 162062884
• PubChem CID: 7365260

CALCULATED PROPERTIES

• Acid pKa: 10.29818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9902097
• LogD (pH = 7.4): 1.9896822
• Log P: 1.9902174
• Molar Refractivity: 50.422 cm^3
• Polarizability: 18.87925 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51°C

Safety Information

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

Product Information

• Purity: 98%