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

• ChemBase ID: 121160
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c([nH]nc1C)c1cscc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)n[nH]c1c1cscc1
• InChI: InChI=1S/C10H10N2O2S/c1-6-8(4-9(13)14)10(12-11-6)7-2-3-15-5-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
• InChIKey: YYTFEYKCKRKAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215513
• PubChem CID: 60176564

CALCULATED PROPERTIES

• Acid pKa: 4.607957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4386741
• LogD (pH = 7.4): -1.3356878
• Log P: 1.2684772
• Molar Refractivity: 57.764 cm^3
• Polarizability: 22.696787 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true