methyl 4-[[4-[5-(cyclopropylcarbonylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[5-(cyclopropylcarbonylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[5-[[cyclopropyl(oxo)methyl]amino]-1-pyrazolyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-[5-(cyclopropanecarbonylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4CC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4CC4

InChI

InChI=1S/C21H26N4O3/c1-28-21(27)17-4-2-15(3-5-17)14-24-12-9-18(10-13-24)25-19(8-11-22-25)23-20(26)16-6-7-16/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3,(H,23,26)/p+1