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

C13H17ClN6O7S — CID 91407495

IUPACmethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1C(Cl)=NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=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/h5,8,10H,1-4H3,(H2,15,16,17,19,22)
InChIKeyIZOFJVONIRKOHD-UHFFFAOYSA-N
MW436.83 g/mol
LogP-0.44
Rot. Bonds6

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

methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 91407495) 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-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID91407495
Molecular FormulaC13H17ClN6O7S
Molecular Weight436.83 g/mol
Exact Mass436.06
IUPAC Namemethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)C1C(Cl)=NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=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/h5,8,10H,1-4H3,(H2,15,16,17,19,22)
InChIKeyIZOFJVONIRKOHD-UHFFFAOYSA-N
XLogP-0.44
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.83
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate (CID 91407495) is methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate is COC(=O)C1C(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-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is IZOFJVONIRKOHD-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/h5,8,10H,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-3,4-dihydropyrazole-4-carboxylate?
methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 436.83 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 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-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 91407495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).