ethanedioic acid; 3-[3-phenyl-4-[[(phenylmethyl)amino]methyl]pyrazol-1-yl]propanenitrile

Systemtic Name: ethanedioic acid; 3-[3-phenyl-4-[[(phenylmethyl)amino]methyl]pyrazol-1-yl]propanenitrile Openeye Name: 3-[4-[(benzylamino)methyl]-3-phenyl-pyrazol-1-yl]propanenitrile; oxalic acid CAS Name: oxalic acid; 3-[3-phenyl-4-[[(phenylmethyl)amino]methyl]-1-pyrazolyl]propanenitrile IUPAC Name: 3-[4-[(benzylamino)methyl]-3-phenylpyrazol-1-yl]propanenitrile; oxalic acid Traditional Name: 3-[4-[(benzylamino)methyl]-3-phenyl-pyrazol-1-yl]propionitrile; oxalic acid Formula: C22H22N4O4 MolecularWeight: 406.43448

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNCC2=CN(N=C2C3=CC=CC=C3)CCC#N.C(=O)(C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CNCC2=CN(N=C2C3=CC=CC=C3)CCC#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H20N4.C2H2O4/c21-12-7-13-24-16-19(15-22-14-17-8-3-1-4-9-17)20(23-24)18-10-5-2-6-11-18;3-1(4)2(5)6/h1-6,8-11,16,22H,7,13-15H2;(H,3,4)(H,5,6)