1-(4-chlorophenyl)-N-[3-ethynyl-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate

Systemtic Name: 1-(4-chlorophenyl)-N-[3-ethynyl-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Openeye Name: 1-(4-chlorophenyl)-N-[3-ethynyl-4-(4-morpholino-1-piperidyl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate CAS Name: 1-(4-chlorophenyl)-N-[3-ethynyl-4-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-5-methyl-4-pyrazolecarboxamide hydrate IUPAC Name: 1-(4-chlorophenyl)-N-[3-ethynyl-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide hydrate Traditional Name: 1-(4-chlorophenyl)-N-[3-ethynyl-4-(4-morpholinopiperidino)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Formula: C28H32ClN5O3 MolecularWeight: 522.03838

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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)N5CCOCC5)C#C.O

Isomeric SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCOCC5)C#C.O

InChI

InChI=1S/C28H30ClN5O2.H2O/c1-3-21-18-23(6-9-27(21)33-12-10-24(11-13-33)32-14-16-36-17-15-32)31-28(35)26-19-30-34(20(26)2)25-7-4-22(29)5-8-25;/h1,4-9,18-19,24H,10-17H2,2H3,(H,31,35);1H2