1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H23ClF3N7O5S — CID 59743172

About 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59743172) has the molecular formula C23H23ClF3N7O5S and a molecular weight of 602.00 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59743172
• Molecular Formula: C23H23ClF3N7O5S
• Molecular Weight: 602.00 g/mol
• Exact Mass: 601.11
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)CC(C)(C)NC(=O)c1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H23ClF3N7O5S/c1-12-8-13(34(37)38)9-14(20(35)31-22(2,3)11-40(4,28)39)18(12)30-21(36)16-10-17(23(25,26)27)32-33(16)19-15(24)6-5-7-29-19/h5-10,28H,11H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: JLEUCILLPHANKO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 172.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59743172) is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)CC(C)(C)NC(=O)c1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is JLEUCILLPHANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O5S/c1-12-8-13(34(37)38)9-14(20(35)31-22(2,3)11-40(4,28)39)18(12)30-21(36)16-10-17(23(25,26)27)32-33(16)19-15(24)6-5-7-29-19/h5-10,28H,11H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 602.00 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59743172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).