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

• ChemBase ID: 92724
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(c2cccs2)ccn1CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1cccs1
• InChI: InChI=1S/C9H8N2O2S/c12-9(13)6-11-4-3-7(10-11)8-2-1-5-14-8/h1-5H,6H2,(H,12,13)
• InChIKey: LYUDGOSZMNHZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665861
• PubChem SID: 162079422
• PubChem CID: 2737281

CALCULATED PROPERTIES

• Acid pKa: 4.3841248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54245186
• LogD (pH = 7.4): -1.2113453
• Log P: 1.6893129
• Molar Refractivity: 62.7001 cm^3
• Polarizability: 20.96199 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant