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

• ChemBase ID: 121206
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c(c(n[nH]1)C)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1c(C)n[nH]c1c1cccs1
• InChI: InChI=1S/C10H10N2O2S/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: KTTZMESPESBVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215559
• PubChem CID: 60176860

CALCULATED PROPERTIES

• Acid pKa: 4.6388254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46842206
• LogD (pH = 7.4): -1.3079321
• Log P: 1.3909228
• Molar Refractivity: 57.5481 cm^3
• Polarizability: 22.70526 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true