(phenylmethyl) 2-[4-(4-bromanyl-2-ethyl-5-methyl-pyrazol-3-yl)carbonyl-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(4-bromanyl-2-ethyl-5-methyl-pyrazol-3-yl)carbonyl-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(4-bromo-2-ethyl-5-methyl-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(4-bromo-2-ethyl-5-methyl-3-pyrazolyl)-oxomethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(4-bromo-2-ethyl-5-methylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(4-bromo-2-ethyl-5-methyl-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H27BrN4O3 MolecularWeight: 463.36808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=N1)C)Br)C(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCN1C(=C(C(=N1)C)Br)C(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H27BrN4O3/c1-3-26-20(19(22)16(2)23-26)21(28)25-11-7-10-24(12-13-25)14-18(27)29-15-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3