5-chloro-4-(2-chloroethyl)-3-methyl-1H-pyrazole-1-carbothioamide

• ChemBase ID: 278559
• Molecular Formular: C7H9Cl2N3S
• Molecular Mass: 238.13746
• Monoisotopic Mass: 236.98942366
• SMILES: n1(c(c(c(n1)C)CCCl)Cl)C(=S)N
• Canonical SMILES: ClCCc1c(C)nn(c1Cl)C(=S)N
• InChI: InChI=1S/C7H9Cl2N3S/c1-4-5(2-3-8)6(9)12(11-4)7(10)13/h2-3H2,1H3,(H2,10,13)
• InChIKey: JNNIRCKWHWHDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(2-chloroethyl)-3-methyl-1H-pyrazole-1-carbothioamide
• IUPAC Traditional name: 5-chloro-4-(2-chloroethyl)-3-methylpyrazole-1-carbothioamide
• Synonyms: 5-chloro-4-(2-chloroethyl)-3-methyl-1H-pyrazole-1-carbothioamide

Database IDs

• MDL Number: MFCD19982596
• PubChem SID: 164334469
• PubChem CID: 54594921

CALCULATED PROPERTIES

• Acid pKa: 15.039724
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4798912
• LogD (pH = 7.4): 1.4798918
• Log P: 1.4798918
• Molar Refractivity: 59.7026 cm^3
• Polarizability: 22.714415 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%