Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 266.68034 [g/mol] Molecular Formula C12H11ClN2O3 XLogP 2.7 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 4 Tautomer Count 7 Exact Mass 266.04582 MonoIsotopic Mass 266.04582 Topological Polar Surface Area 67.4 Heavy Atom Count 18 Formal Charge 0 Complexity 387 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: ethyl 3-(4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate
Canonical SMILES: CCOC(=O)C1=C(NNC1=O)C2=CC=C(C=C2)Cl
InChI: InChI=1/C12H11ClN2O3/c1-2-18-12(17)9-10(14-15-11(9)16)7-3-5-8(13)6-4-7/
h3-6H,2H2,1H3,(H2,14,15,16)/f/h14-15H
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