2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]-5-methyl-4-(phenylmethyl)-1H-pyrazol-3-one

Systemtic Name: 2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]-5-methyl-4-(phenylmethyl)-1H-pyrazol-3-one Openeye Name: 2-[5-(azepan-1-ylsulfonyl)-2-pyridyl]-4-benzyl-5-methyl-1H-pyrazol-3-one CAS Name: 2-[5-(1-azepanylsulfonyl)-2-pyridinyl]-5-methyl-4-(phenylmethyl)-1H-pyrazol-3-one IUPAC Name: 2-[5-(azepan-1-ylsulfonyl)pyridin-2-yl]-4-benzyl-5-methyl-1H-pyrazol-3-one Traditional Name: 2-[5-(azepan-1-ylsulfonyl)-2-pyridyl]-4-benzyl-5-methyl-3-pyrazolin-3-one Formula: C22H26N4O3S MolecularWeight: 426.53184

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1)C2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=O)N(N1)C2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H26N4O3S/c1-17-20(15-18-9-5-4-6-10-18)22(27)26(24-17)21-12-11-19(16-23-21)30(28,29)25-13-7-2-3-8-14-25/h4-6,9-12,16,24H,2-3,7-8,13-15H2,1H3