[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino thiophene-2-carboxylate

• ChemBase ID: 81512
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1cccs1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1cccs1)Cl)C
• InChI: InChI=1S/C11H10ClN3O2S/c1-7-8(10(12)15(2)14-7)6-13-17-11(16)9-4-3-5-18-9/h3-6H,1-2H3
• InChIKey: ULMXEJNNQFCEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino thiophene-2-carboxylate
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino thiophene-2-carboxylate
• Synonyms: 5-chloro-1,3-dimethyl-4-({[(2-thienylcarbonyl)oxy]imino}methyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00121983
• PubChem SID: 162068631
• PubChem CID: 9582170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.68331
• LogD (pH = 7.4): 2.6834605
• Log P: 2.6834624
• Molar Refractivity: 81.4764 cm^3
• Polarizability: 26.11696 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true