5-[(4S)-azepan-1-ium-4-yl]-3-chloranyl-2-methyl-pyrazolo[1,5-a]pyrimidin-7-olate

Systemtic Name: 5-[(4S)-azepan-1-ium-4-yl]-3-chloranyl-2-methyl-pyrazolo[1,5-a]pyrimidin-7-olate Openeye Name: 5-[(4S)-azepan-1-ium-4-yl]-3-chloro-2-methyl-pyrazolo[1,5-a]pyrimidin-7-olate CAS Name: 5-[(4S)-4-azepan-1-iumyl]-3-chloro-2-methyl-7-pyrazolo[1,5-a]pyrimidinolate IUPAC Name: 5-[(4S)-azepan-1-ium-4-yl]-3-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-olate Traditional Name: 5-[(4S)-azepan-1-ium-4-yl]-3-chloro-2-methyl-pyrazolo[1,5-a]pyrimidin-7-olate Formula: C13H17ClN4O MolecularWeight: 280.75328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN2C(=CC(=NC2=C1Cl)C3CCC[NH2+]CC3)[O-]

Isomeric SMILES

CC1=NN2C(=CC(=NC2=C1Cl)[C@H]3CCC[NH2+]CC3)[O-]

InChI

InChI=1S/C13H17ClN4O/c1-8-12(14)13-16-10(7-11(19)18(13)17-8)9-3-2-5-15-6-4-9/h7,9,15,19H,2-6H2,1H3/t9-/m0/s1