4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide

• ChemBase ID: 40375
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: n1(c(=O)c(c([nH]1)C)CCO)C(=S)N
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)C(=S)N
• InChI: InChI=1S/C7H11N3O2S/c1-4-5(2-3-11)6(12)10(9-4)7(8)13/h9,11H,2-3H2,1H3,(H2,8,13)
• InChIKey: DRKWENSNGWTOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide
• IUPAC Traditional name: 4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazole-1-carbothioamide
• Synonyms: 4-(2-Hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide

Database IDs

• MDL Number: MFCD09027087
• PubChem SID: 162045138
• PubChem CID: 18526274

CALCULATED PROPERTIES

• Log P: -0.6563839
• Molar Refractivity: 64.581 cm^3
• Polarizability: 20.227463 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.253595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7223803
• LogD (pH = 7.4): -1.5689633

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 167 - 168 °C; 167-168°C
• Hydrophobicity(logP): -0.885

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%