methyl 2-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-5-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)-4-nitro-3-pyrazolyl]-oxomethyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-5-methylthiophene-3-carboxylate Traditional Name: 2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-5-methyl-thiophene-3-carboxylic acid methyl ester Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=O)C2=NN(C=C2[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=O)C2=NN(C=C2[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4)C(=O)OC

InChI

InChI=1S/C21H24N4O5S/c1-11-3-15(20(27)30-2)19(31-11)22-18(26)17-16(25(28)29)10-24(23-17)21-7-12-4-13(8-21)6-14(5-12)9-21/h3,10,12-14H,4-9H2,1-2H3,(H,22,26)