ethyl 1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 81592
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1cc(c(n1C)n1cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1n1cccc1)C
• InChI: InChI=1S/C11H13N3O2/c1-3-16-11(15)9-8-12-13(2)10(9)14-6-4-5-7-14/h4-8H,3H2,1-2H3
• InChIKey: MYLCLHCKBABUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-(pyrrol-1-yl)pyrazole-4-carboxylate
• Synonyms: Ethyl 1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 175137-01-6
• MDL Number: MFCD00052539
• PubChem SID: 162068711
• PubChem CID: 2777484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2683514
• LogD (pH = 7.4): 1.2684982
• Log P: 1.2685
• Molar Refractivity: 80.741 cm^3
• Polarizability: 22.494408 Å^3
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant