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

• ChemBase ID: 283581
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1n(c(cc1N)C)CSCC(=O)O
• Canonical SMILES: Cc1cc(nn1CSCC(=O)O)N
• InChI: InChI=1S/C7H11N3O2S/c1-5-2-6(8)9-10(5)4-13-3-7(11)12/h2H,3-4H2,1H3,(H2,8,9)(H,11,12)
• InChIKey: NCAYEDMUNZTPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215378
• PubChem SID: 180669112
• PubChem CID: 45602093

CALCULATED PROPERTIES

• Acid pKa: 3.6147814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4593809
• LogD (pH = 7.4): -3.0192711
• Log P: -0.4799116
• Molar Refractivity: 63.4238 cm^3
• Polarizability: 19.218678 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%