methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate

C13H17ClN6O7S — CID 23424421

About methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate

methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate (PubChem CID 23424421) has the molecular formula C13H17ClN6O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate
• PubChem CID: 23424421
• Molecular Formula: C13H17ClN6O7S
• Molecular Weight: 436.83 g/mol
• Exact Mass: 436.06
• IUPAC Name: methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate
• SMILES: COC(=O)C1=C(Cl)NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
• InChI: InChI=1S/C13H17ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5,10,18H,1-4H3,(H2,15,16,17,19,22)
• InChIKey: AXWKCWDGLWVCLQ-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.83
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate?

The IUPAC name of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate (CID 23424421) is methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate?

The canonical SMILES for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate is COC(=O)C1=C(Cl)NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.

What is the InChIKey of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate?

The InChIKey is AXWKCWDGLWVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5,10,18H,1-4H3,(H2,15,16,17,19,22).

What are the key properties of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate?

methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate has a molecular weight of 436.83 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1,3-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 23424421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).