4-[[4-oxidanylidene-6-(3-pyrazol-1-ylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-oxidanylidene-6-(3-pyrazol-1-ylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[4-oxo-6-(3-pyrazol-1-ylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid CAS Name: 4-[[4-oxo-6-[3-(1-pyrazolyl)prop-1-ynyl]-3-quinazolinyl]methyl]benzoic acid IUPAC Name: 4-[[4-oxo-6-(3-pyrazol-1-ylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-(3-pyrazol-1-ylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid Formula: C22H16N4O3 MolecularWeight: 384.38744

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CN(N=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CN(N=C1)CC#CC2=CC3=C(C=C2)N=CN(C3=O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C22H16N4O3/c27-21-19-13-16(3-1-11-26-12-2-10-24-26)6-9-20(19)23-15-25(21)14-17-4-7-18(8-5-17)22(28)29/h2,4-10,12-13,15H,11,14H2,(H,28,29)