[(4-bromo-1H-pyrazol-3-yl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 84509
• Molecular Formular: C10H6BrClN4O2
• Molecular Mass: 329.53724
• Monoisotopic Mass: 327.93626513
• SMILES: n1c(c(c[nH]1)Br)/C=N/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1n[nH]cc1Br
• InChI: InChI=1S/C10H6BrClN4O2/c11-7-4-14-16-8(7)5-15-18-10(17)6-2-1-3-13-9(6)12/h1-5H,(H,14,16)
• InChIKey: KWEGVNIJFFYGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromo-1H-pyrazol-3-yl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(4-bromo-1H-pyrazol-3-yl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 3-[({[(4-bromo-1H-pyrazol-3-yl)methylene]amino}oxy)carbonyl]-2-chloropyridine

Database IDs

• MDL Number: MFCD00103256
• PubChem SID: 162071625
• PubChem CID: 44119000

CALCULATED PROPERTIES

• Acid pKa: 12.991715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.24632
• LogD (pH = 7.4): 3.2463233
• Log P: 3.2463245
• Molar Refractivity: 70.9199 cm^3
• Polarizability: 26.043829 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true