4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

C21H28Cl2N4O4S — CID 160682662

About 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide

4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (PubChem CID 160682662) has the molecular formula C21H28Cl2N4O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• PubChem CID: 160682662
• Molecular Formula: C21H28Cl2N4O4S
• Molecular Weight: 503.45 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
• SMILES: CCc1cc(Cl)ncc1-c1c(Cl)c(C(=O)NCC2(O)CCC(C)CC2)nn1CC.O=S=O
• InChI: InChI=1S/C21H28Cl2N4O2.O2S/c1-4-14-10-16(22)24-11-15(14)19-17(23)18(26-27(19)5-2)20(28)25-12-21(29)8-6-13(3)7-9-21;1-3-2/h10-11,13,29H,4-9,12H2,1-3H3,(H,25,28)
• InChIKey: ROIUSIXKWMRELZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The IUPAC name of 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide (CID 160682662) is 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide.

What is the SMILES notation for 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The canonical SMILES for 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is CCc1cc(Cl)ncc1-c1c(Cl)c(C(=O)NCC2(O)CCC(C)CC2)nn1CC.O=S=O.

What is the InChIKey of 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

The InChIKey is ROIUSIXKWMRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2.O2S/c1-4-14-10-16(22)24-11-15(14)19-17(23)18(26-27(19)5-2)20(28)25-12-21(29)8-6-13(3)7-9-21;1-3-2/h10-11,13,29H,4-9,12H2,1-3H3,(H,25,28);.

What are the key properties of 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide?

4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide has a molecular weight of 503.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(6-chloro-4-ethyl-3-pyridinyl)-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide is sourced from PubChem (CID 160682662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).