methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate

C18H18ClN7O5S — CID 88691459

About methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate

methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 88691459) has the molecular formula C18H18ClN7O5S and a molecular weight of 479.91 g/mol. Its IUPAC name is methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate
• PubChem CID: 88691459
• Molecular Formula: C18H18ClN7O5S
• Molecular Weight: 479.91 g/mol
• Exact Mass: 479.08
• IUPAC Name: methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate
• SMILES: COC(=O)c1c(S(=O)(=O)N(C(=O)Nc2nc(C)cc(C)n2)c2cccc(Cl)n2)n[nH]c1C
• InChI: InChI=1S/C18H18ClN7O5S/c1-9-8-10(2)21-17(20-9)23-18(28)26(13-7-5-6-12(19)22-13)32(29,30)15-14(16(27)31-4)11(3)24-25-15/h5-8H,1-4H3,(H,24,25)(H,20,21,23,28)
• InChIKey: SLAXUVRLLBIVTB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.91
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate?

The IUPAC name of methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 88691459) is methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate.

What is the SMILES notation for methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate?

The canonical SMILES for methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(S(=O)(=O)N(C(=O)Nc2nc(C)cc(C)n2)c2cccc(Cl)n2)n[nH]c1C.

What is the InChIKey of methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate?

The InChIKey is SLAXUVRLLBIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O5S/c1-9-8-10(2)21-17(20-9)23-18(28)26(13-7-5-6-12(19)22-13)32(29,30)15-14(16(27)31-4)11(3)24-25-15/h5-8H,1-4H3,(H,24,25)(H,20,21,23,28).

What are the key properties of methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate?

methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 479.91 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6-chloro-2-pyridinyl)-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 88691459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).