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

• ChemBase ID: 42114
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(cc(n[nH]1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)C(=O)OC
• InChI: InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
• InChIKey: SIPQVJNEQSWAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate
• Synonyms: 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate; Dimethyl 1H-pyrazole-3,5-dicarboxylate; 3,5-Bis(methoxycarbonyl)-1H-pyrazole

Database IDs

• CAS Number: 4077-76-3
• MDL Number: MFCD00975602
• PubChem SID: 162046877
• PubChem CID: 1484491

CALCULATED PROPERTIES

• Acid pKa: 6.311485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32953236
• LogD (pH = 7.4): -0.61846846
• Log P: 0.3902352
• Molar Refractivity: 43.3015 cm^3
• Polarizability: 16.185335 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 158 - 160 °C; 158-160°C
• Hydrophobicity(logP): 0.73

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%