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

Systemtic Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(3-piperidin-1-ylpropylsulfanyl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Openeye Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[3-(1-piperidyl)propylsulfanyl]phenyl]-5-methyl-pyrazole-4-carboxamide hydrate CAS Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[3-(1-piperidinyl)propylthio]phenyl]-5-methyl-4-pyrazolecarboxamide hydrate IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(3-piperidin-1-ylpropylsulfanyl)phenyl]-5-methylpyrazole-4-carboxamide hydrate Traditional Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(3-piperidinopropylthio)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Formula: C26H30ClN5O2S MolecularWeight: 512.0667

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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)SCCCN4CCCCC4)C#N.O

Isomeric SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)SCCCN4CCCCC4)C#N.O

InChI

InChI=1S/C26H28ClN5OS.H2O/c1-19-24(18-29-32(19)23-9-6-21(27)7-10-23)26(33)30-22-8-11-25(20(16-22)17-28)34-15-5-14-31-12-3-2-4-13-31;/h6-11,16,18H,2-5,12-15H2,1H3,(H,30,33);1H2