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

• ChemBase ID: 101562
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(c(C(=O)NN)scc1)n1c(ccc1C)C
• Canonical SMILES: NNC(=O)c1sccc1n1c(C)ccc1C
• InChI: InChI=1S/C11H13N3OS/c1-7-3-4-8(2)14(7)9-5-6-16-10(9)11(15)13-12/h3-6H,12H2,1-2H3,(H,13,15)
• InChIKey: OJPXCOCLYNNCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carbohydrazide
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarbohydrazide

Database IDs

• CAS Number: 666724-62-5
• MDL Number: MFCD04109959
• PubChem SID: 162088890
• PubChem CID: 2805206

CALCULATED PROPERTIES

• Acid pKa: 14.840547
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0510169
• LogD (pH = 7.4): 1.0516914
• Log P: 1.0517
• Molar Refractivity: 76.5622 cm^3
• Polarizability: 24.755424 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%