5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylthiophene-2-carbohydrazide

• ChemBase ID: 230552
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(sc(c(c1)C)C(=O)NN)n1c(ccc1C)C
• Canonical SMILES: NNC(=O)c1sc(cc1C)n1c(C)ccc1C
• InChI: InChI=1S/C12H15N3OS/c1-7-6-10(17-11(7)12(16)14-13)15-8(2)4-5-9(15)3/h4-6H,13H2,1-3H3,(H,14,16)
• InChIKey: RFDLBUIRFPVUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylthiophene-2-carbohydrazide
• IUPAC Traditional name: 5-(2,5-dimethylpyrrol-1-yl)-3-methylthiophene-2-carbohydrazide
• Synonyms: 5-(2,5-Dimethyl-pyrrol-1-yl)-3-methyl-thiophene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD06660656
• PubChem SID: 164286462
• PubChem CID: 3764108

CALCULATED PROPERTIES

• Acid pKa: 15.259312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4426316
• LogD (pH = 7.4): 1.4433904
• Log P: 1.4434
• Molar Refractivity: 80.7633 cm^3
• Polarizability: 25.8654 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%