[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C21H28ClN3O3 MolecularWeight: 405.91832

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)Cl

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)Cl

InChI

InChI=1S/C21H28ClN3O3/c1-4-5-7-10-15(2)23-18(26)14-28-21(27)19-16(3)24-25(20(19)22)13-17-11-8-6-9-12-17/h6,8-9,11-12,15H,4-5,7,10,13-14H2,1-3H3,(H,23,26)/t15-/m0/s1