4-[bis(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]benzoic acid hydrochloride

Systemtic Name: 4-[bis(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methyl]benzoic acid hydrochloride Openeye Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]benzoic acid hydrochloride CAS Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)methyl]benzoic acid hydrochloride IUPAC Name: 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoic acid hydrochloride Traditional Name: 4-[bis(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)methyl]benzoic acid hydrochloride Formula: C30H29ClN4O4 MolecularWeight: 545.02866

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)C(=O)O)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C.Cl

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=C(C=C3)C(=O)O)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C.Cl

InChI

InChI=1S/C30H28N4O4.ClH/c1-19-25(28(35)33(31(19)3)23-11-7-5-8-12-23)27(21-15-17-22(18-16-21)30(37)38)26-20(2)32(4)34(29(26)36)24-13-9-6-10-14-24;/h5-18,27H,1-4H3,(H,37,38);1H