N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-3-methyl-1-(phenylmethyl)pyrazole-4-carboxamide hydrate

Systemtic Name: N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-3-methyl-1-(phenylmethyl)pyrazole-4-carboxamide hydrate Openeye Name: 1-benzyl-N-[3-cyano-4-(4-morpholino-1-piperidyl)phenyl]-3-methyl-pyrazole-4-carboxamide hydrate CAS Name: N-[3-cyano-4-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxamide hydrate IUPAC Name: 1-benzyl-N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide hydrate Traditional Name: 1-benzyl-N-[3-cyano-4-(4-morpholinopiperidino)phenyl]-3-methyl-pyrazole-4-carboxamide hydrate Formula: C28H34N6O3 MolecularWeight: 502.60796

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCOCC4)C#N)CC5=CC=CC=C5.O

Isomeric SMILES

CC1=NN(C=C1C(=O)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCOCC4)C#N)CC5=CC=CC=C5.O

InChI

InChI=1S/C28H32N6O2.H2O/c1-21-26(20-34(31-21)19-22-5-3-2-4-6-22)28(35)30-24-7-8-27(23(17-24)18-29)33-11-9-25(10-12-33)32-13-15-36-16-14-32;/h2-8,17,20,25H,9-16,19H2,1H3,(H,30,35);1H2