Free Chemical Databases
-
[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 383.44574 [g/mol] Molecular Formula C23H21N5O XLogP 3.3 H-Bond Donor 0 H-Bond Acceptor 5 Rotatable Bond Count 7 Exact Mass 383.17461 MonoIsotopic Mass 383.17461 Topological Polar Surface Area 83.5 Heavy Atom Count 29 Formal Charge 0 Complexity 718 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-[2-cyanoethyl-[4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]
phenyl]amino]propanenitrile
Canonical SMILES: CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(CCC#N)CCC#N)C3=CC=CC=C3
InChI: InChI=1/C23H21N5O/c1-18-22(23(29)28(26-18)21-7-3-2-4-8-21)17-19-9-11-20
(12-10-19)27(15-5-13-24)16-6-14-25/h2-4,7-12,17H,5-6,15-16H2,1H3
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