1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-pyrazole-4-carboxamide hydrate

Systemtic Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Openeye Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-5-methyl-pyrazole-4-carboxamide hydrate CAS Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-5-methyl-4-pyrazolecarboxamide hydrate IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide hydrate Traditional Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methylpiperazino)piperidino]phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Formula: C28H34ClN7O2 MolecularWeight: 536.06826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)C#N.O

Isomeric SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)C#N.O

InChI

InChI=1S/C28H32ClN7O.H2O/c1-20-26(19-31-36(20)25-6-3-22(29)4-7-25)28(37)32-23-5-8-27(21(17-23)18-30)35-11-9-24(10-12-35)34-15-13-33(2)14-16-34;/h3-8,17,19,24H,9-16H2,1-2H3,(H,32,37);1H2