hexyl 5-oxidanylidene-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

Systemtic Name: hexyl 5-oxidanylidene-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate Openeye Name: hexyl 5-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate CAS Name: 5-oxo-3-[4-(phenylthio)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid hexyl ester IUPAC Name: hexyl 5-oxo-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate Traditional Name: 5-keto-3-[4-(phenylthio)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid hexyl ester Formula: C25H25N3O3S MolecularWeight: 447.5493

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C1=CN2C(=NC1=O)C(=CN2)C3=CC=C(C=C3)SC4=CC=CC=C4

Isomeric SMILES

CCCCCCOC(=O)C1=CN2C(=NC1=O)C(=CN2)C3=CC=C(C=C3)SC4=CC=CC=C4

InChI

InChI=1S/C25H25N3O3S/c1-2-3-4-8-15-31-25(30)22-17-28-23(27-24(22)29)21(16-26-28)18-11-13-20(14-12-18)32-19-9-6-5-7-10-19/h5-7,9-14,16-17,26H,2-4,8,15H2,1H3