4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid

C19H18ClF3N6O6S — CID 152533956

About 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 152533956) has the molecular formula C19H18ClF3N6O6S and a molecular weight of 550.90 g/mol. Its IUPAC name is 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 152533956
• Molecular Formula: C19H18ClF3N6O6S
• Molecular Weight: 550.90 g/mol
• Exact Mass: 550.06
• IUPAC Name: 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
• SMILES: Cn1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2Cl)c(C(=O)O)n1
• InChI: InChI=1S/C19H18ClF3N6O6S/c1-18(2,19(21,22)23)9-35-13-6-7-29(25-13)12-5-4-10(15(20)24-12)16(30)27-36(33,34)11-8-28(3)26-14(11)17(31)32/h4-8H,9H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: YKCNJQGZBYRYCY-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 158.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.90
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid?

The IUPAC name of 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid (CID 152533956) is 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc2Cl)c(C(=O)O)n1.

What is the InChIKey of 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid?

The InChIKey is YKCNJQGZBYRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O6S/c1-18(2,19(21,22)23)9-35-13-6-7-29(25-13)12-5-4-10(15(20)24-12)16(30)27-36(33,34)11-8-28(3)26-14(11)17(31)32/h4-8H,9H2,1-3H3,(H,27,30)(H,31,32).

What are the key properties of 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid?

4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 550.90 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 152533956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).