methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate hydrate

Systemtic Name: methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate hydrate Openeye Name: methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate hydrate CAS Name: 11-(3,4,5-triphenyl-1-pyrazolyl)undecanoic acid methyl ester hydrate IUPAC Name: methyl 11-(3,4,5-triphenylpyrazol-1-yl)undecanoate hydrate Traditional Name: 11-(3,4,5-triphenylpyrazol-1-yl)undecanoic acid methyl ester hydrate Formula: C33H40N2O3 MolecularWeight: 512.6823

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCCCCCCN1C(=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.O

Isomeric SMILES

COC(=O)CCCCCCCCCCN1C(=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.O

InChI

InChI=1S/C33H38N2O2.H2O/c1-37-30(36)25-17-6-4-2-3-5-7-18-26-35-33(29-23-15-10-16-24-29)31(27-19-11-8-12-20-27)32(34-35)28-21-13-9-14-22-28;/h8-16,19-24H,2-7,17-18,25-26H2,1H3;1H2