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

• ChemBase ID: 81513
• Molecular Formular: C11H10ClN3O3
• Molecular Mass: 267.6684
• Monoisotopic Mass: 267.04106888
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1ccco1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1ccco1)Cl)C
• InChI: InChI=1S/C11H10ClN3O3/c1-7-8(10(12)15(2)14-7)6-13-18-11(16)9-4-3-5-17-9/h3-6H,1-2H3
• InChIKey: LYVCDMUMMYDIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121985
• PubChem SID: 162068632
• PubChem CID: 9582171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.830676
• LogD (pH = 7.4): 1.8308257
• Log P: 1.8308276
• Molar Refractivity: 76.9774 cm^3
• Polarizability: 24.335344 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true