2-[5-(furan-2-yl)-3-methyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 121085
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(c(c(n[nH]1)C)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cc1c(C)n[nH]c1c1ccco1
• InChI: InChI=1S/C10H10N2O3/c1-6-7(5-9(13)14)10(12-11-6)8-3-2-4-15-8/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: FZNXDRSTCRHWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(furan-2-yl)-3-methyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-methyl-2H-pyrazol-4-yl]acetic acid
• Synonyms: 2-(5-(furan-2-yl)-3-methyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162215438
• PubChem CID: 60179747

CALCULATED PROPERTIES

• Acid pKa: 4.31582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54278964
• LogD (pH = 7.4): -2.2825968
• Log P: 0.6740214
• Molar Refractivity: 53.0491 cm^3
• Polarizability: 20.924839 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true