[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate CAS Name: 3-(1-phenyl-4-pyrazolyl)propanoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate Traditional Name: 3-(1-phenylpyrazol-4-yl)propionic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C20H21N5O3 MolecularWeight: 379.41244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C=C(C=N2)CCC(=O)OCC(=O)N(CCC#N)CCC#N

Isomeric SMILES

C1=CC=C(C=C1)N2C=C(C=N2)CCC(=O)OCC(=O)N(CCC#N)CCC#N

InChI

InChI=1S/C20H21N5O3/c21-10-4-12-24(13-5-11-22)19(26)16-28-20(27)9-8-17-14-23-25(15-17)18-6-2-1-3-7-18/h1-3,6-7,14-15H,4-5,8-9,12-13,16H2