3,5-diethyl 1H-pyrazole-3,5-dicarboxylate

• ChemBase ID: 149562
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: CCOC(=O)c1cc(n[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)C(=O)OCC
• InChI: InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: MBWXLICVQZUJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 1H-pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 1H-pyrazole-3,5-dicarboxylate
• Synonyms: Diethyl 3,5-pyrazoledicarboxylate; Diethyl 1H-pyrazole-3,5-dicarboxylate; 3,5-吡唑二羧酸二乙酯

Database IDs

• CAS Number: 37687-24-4
• MDL Number: MFCD00152167
• PubChem SID: 24864132; 162243727
• PubChem CID: 142184

CALCULATED PROPERTIES

• Acid pKa: 6.302683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0419943
• LogD (pH = 7.4): 0.08904891
• Log P: 1.1038511
• Molar Refractivity: 52.7987 cm^3
• Polarizability: 19.812407 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C9H12N2O4

DETAILS

Sigma Aldrich - 387592

Packaging
1 g in glass bottle