3-[4-(3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl)-3-(4-bromophenyl)pyrazol-1-yl]propanoic acid

Systemtic Name: 3-[4-(3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl)-3-(4-bromophenyl)pyrazol-1-yl]propanoic acid Openeye Name: 3-[4-(3-amino-2-cyano-3-oxo-prop-1-enyl)-3-(4-bromophenyl)pyrazol-1-yl]propanoic acid CAS Name: 3-[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-3-(4-bromophenyl)-1-pyrazolyl]propanoic acid IUPAC Name: 3-[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-3-(4-bromophenyl)pyrazol-1-yl]propanoic acid Traditional Name: 3-[4-(3-amino-2-cyano-3-keto-prop-1-enyl)-3-(4-bromophenyl)pyrazol-1-yl]propionic acid Formula: C16H13BrN4O3 MolecularWeight: 389.20342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=NN(C=C2C=C(C#N)C(=O)N)CCC(=O)O)Br

Isomeric SMILES

C1=CC(=CC=C1C2=NN(C=C2C=C(C#N)C(=O)N)CCC(=O)O)Br

InChI

InChI=1S/C16H13BrN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(19)24)9-21(20-15)6-5-14(22)23/h1-4,7,9H,5-6H2,(H2,19,24)(H,22,23)