3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbohydrazide

• ChemBase ID: 230487
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c12c(cc(s2)C(=O)NN)c(nn1c1ccccc1)C
• Canonical SMILES: NNC(=O)c1cc2c(s1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C13H12N4OS/c1-8-10-7-11(12(18)15-14)19-13(10)17(16-8)9-5-3-2-4-6-9/h2-7H,14H2,1H3,(H,15,18)
• InChIKey: KAPHAAYBSSUVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
• IUPAC Traditional name: 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carbohydrazide
• Synonyms: 3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD02049234
• PubChem SID: 164286397
• PubChem CID: 847432

CALCULATED PROPERTIES

• Acid pKa: 13.393333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0310895
• LogD (pH = 7.4): 2.0316544
• Log P: 2.0316617
• Molar Refractivity: 74.7158 cm^3
• Polarizability: 28.944729 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%