tert-butyl 4-[1-(6-methoxypyridin-3-yl)-5-phenyl-pyrazol-3-yl]-6,6-dimethyl-5-oxidanylidene-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[1-(6-methoxypyridin-3-yl)-5-phenyl-pyrazol-3-yl]-6,6-dimethyl-5-oxidanylidene-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[1-(6-methoxy-3-pyridyl)-5-phenyl-pyrazol-3-yl]-6,6-dimethyl-5-oxo-1,4-diazepane-1-carboxylate CAS Name: 4-[1-(6-methoxy-3-pyridinyl)-5-phenyl-3-pyrazolyl]-6,6-dimethyl-5-oxo-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1-(6-methoxypyridin-3-yl)-5-phenylpyrazol-3-yl]-6,6-dimethyl-5-oxo-1,4-diazepane-1-carboxylate Traditional Name: 5-keto-4-[1-(6-methoxy-3-pyridyl)-5-phenyl-pyrazol-3-yl]-6,6-dimethyl-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H33N5O4 MolecularWeight: 491.58202

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(CCN(C1=O)C2=NN(C(=C2)C3=CC=CC=C3)C4=CN=C(C=C4)OC)C(=O)OC(C)(C)C)C

Isomeric SMILES

CC1(CN(CCN(C1=O)C2=NN(C(=C2)C3=CC=CC=C3)C4=CN=C(C=C4)OC)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C27H33N5O4/c1-26(2,3)36-25(34)30-14-15-31(24(33)27(4,5)18-30)22-16-21(19-10-8-7-9-11-19)32(29-22)20-12-13-23(35-6)28-17-20/h7-13,16-17H,14-15,18H2,1-6H3