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

Systemtic Name: 3-[1-(3-azanyl-3-oxidanylidene-propyl)-3-(3-bromophenyl)pyrazol-4-yl]-2-cyano-prop-2-enoic acid Openeye Name: 3-[1-(3-amino-3-oxo-propyl)-3-(3-bromophenyl)pyrazol-4-yl]-2-cyano-prop-2-enoic acid CAS Name: 3-[1-(3-amino-3-oxopropyl)-3-(3-bromophenyl)-4-pyrazolyl]-2-cyano-2-propenoic acid IUPAC Name: 3-[1-(3-amino-3-oxopropyl)-3-(3-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid Traditional Name: 3-[1-(3-amino-3-keto-propyl)-3-(3-bromophenyl)pyrazol-4-yl]-2-cyano-acrylic acid Formula: C16H13BrN4O3 MolecularWeight: 389.20342

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Br)C2=NN(C=C2C=C(C#N)C(=O)O)CCC(=O)N

Isomeric SMILES

C1=CC(=CC(=C1)Br)C2=NN(C=C2C=C(C#N)C(=O)O)CCC(=O)N

InChI

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