methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate

C17H16ClN7O7S — CID 88691243

About methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate

methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 88691243) has the molecular formula C17H16ClN7O7S and a molecular weight of 497.88 g/mol. Its IUPAC name is methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
• PubChem CID: 88691243
• Molecular Formula: C17H16ClN7O7S
• Molecular Weight: 497.88 g/mol
• Exact Mass: 497.05
• IUPAC Name: methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
• SMILES: COC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(OC)cc(OC)n1)c1cccc(Cl)n1
• InChI: InChI=1S/C17H16ClN7O7S/c1-30-12-7-13(31-2)22-16(21-12)23-17(27)25(11-6-4-5-10(18)20-11)33(28,29)14-9(8-19-24-14)15(26)32-3/h4-8H,1-3H3,(H,19,24)(H,21,22,23,27)
• InChIKey: RMKTYOYVVRLXGO-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 178.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.88
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate (CID 88691243) is methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(OC)cc(OC)n1)c1cccc(Cl)n1.

What is the InChIKey of methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?

The InChIKey is RMKTYOYVVRLXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O7S/c1-30-12-7-13(31-2)22-16(21-12)23-17(27)25(11-6-4-5-10(18)20-11)33(28,29)14-9(8-19-24-14)15(26)32-3/h4-8H,1-3H3,(H,19,24)(H,21,22,23,27).

What are the key properties of methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?

methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 497.88 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 88691243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).