5-azanyl-1-[diethoxyphosphoryl(phenyl)methyl]-3-(phenylmethylsulfanyl)pyrazole-4-carbonitrile

Systemtic Name: 5-azanyl-1-[diethoxyphosphoryl(phenyl)methyl]-3-(phenylmethylsulfanyl)pyrazole-4-carbonitrile Openeye Name: 5-amino-3-benzylsulfanyl-1-[diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile CAS Name: 5-amino-1-[diethoxyphosphoryl(phenyl)methyl]-3-(phenylmethylthio)-4-pyrazolecarbonitrile IUPAC Name: 5-amino-3-benzylsulfanyl-1-[diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile Traditional Name: 5-amino-3-(benzylthio)-1-[diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile Formula: C22H25N4O3PS MolecularWeight: 456.497661

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(C(C1=CC=CC=C1)N2C(=C(C(=N2)SCC3=CC=CC=C3)C#N)N)OCC

Isomeric SMILES

CCOP(=O)(C(C1=CC=CC=C1)N2C(=C(C(=N2)SCC3=CC=CC=C3)C#N)N)OCC

InChI

InChI=1S/C22H25N4O3PS/c1-3-28-30(27,29-4-2)22(18-13-9-6-10-14-18)26-20(24)19(15-23)21(25-26)31-16-17-11-7-5-8-12-17/h5-14,22H,3-4,16,24H2,1-2H3