methyl 5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylate

• ChemBase ID: 120756
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C10H10N2O3/c1-14-10(13)9-4-3-8(15-9)7-12-6-2-5-11-12/h2-6H,7H2,1H3
• InChIKey: UHBPDPHMYHAJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
• Synonyms: methyl 5-((1H-pyrazol-1-yl)methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162215109
• PubChem CID: 4193922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1091857
• LogD (pH = 7.4): 1.1093023
• Log P: 1.1093037
• Molar Refractivity: 63.8677 cm^3
• Polarizability: 19.853882 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true