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

• ChemBase ID: 283541
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: c1(c([nH]nc1C)SCC(=O)O)N
• Canonical SMILES: Cc1n[nH]c(c1N)SCC(=O)O
• InChI: InChI=1S/C6H9N3O2S/c1-3-5(7)6(9-8-3)12-2-4(10)11/h2,7H2,1H3,(H,8,9)(H,10,11)
• InChIKey: BOLTYOXJUIAJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15976390
• PubChem SID: 180669072
• PubChem CID: 50896567

CALCULATED PROPERTIES

• Acid pKa: 3.7092662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3679965
• LogD (pH = 7.4): -3.8547192
• Log P: -0.71549934
• Molar Refractivity: 47.2817 cm^3
• Polarizability: 17.386993 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.124

Product Information

• Purity: 95%