N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide hydrate

Systemtic Name: N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide hydrate Openeye Name: N-[3-cyano-4-(4-tetrahydropyran-4-ylpiperazin-1-yl)phenyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide hydrate CAS Name: N-[3-cyano-4-[4-(4-oxanyl)-1-piperazinyl]phenyl]-5-methyl-1-phenyl-4-pyrazolecarboxamide hydrate IUPAC Name: N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide hydrate Traditional Name: N-[3-cyano-4-(4-tetrahydropyran-4-ylpiperazino)phenyl]-5-methyl-1-phenyl-pyrazole-4-carboxamide hydrate Formula: C27H32N6O3 MolecularWeight: 488.58138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)N4CCN(CC4)C5CCOCC5)C#N.O

Isomeric SMILES

CC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)N4CCN(CC4)C5CCOCC5)C#N.O

InChI

InChI=1S/C27H30N6O2.H2O/c1-20-25(19-29-33(20)24-5-3-2-4-6-24)27(34)30-22-7-8-26(21(17-22)18-28)32-13-11-31(12-14-32)23-9-15-35-16-10-23;/h2-8,17,19,23H,9-16H2,1H3,(H,30,34);1H2