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

C13H15ClN6O5S — CID 13342723

IUPACmethyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c(C)nn1C
InChIInChI=1S/C13H15ClN6O5S/c1-6-5-8(14)16-12(15-6)17-13(22)19-26(23,24)10-7(2)18-20(3)9(10)11(21)25-4/h5H,1-4H3,(H2,15,16,17,19,22)
InChIKeyDOOBDQKWSOUEQB-UHFFFAOYSA-N
MW402.82 g/mol
LogP0.78
Rot. Bonds4

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

methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 13342723) has the molecular formula C13H15ClN6O5S and a molecular weight of 402.82 g/mol. Its IUPAC name is methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID13342723
Molecular FormulaC13H15ClN6O5S
Molecular Weight402.82 g/mol
Exact Mass402.05
IUPAC Namemethyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c(C)nn1C
InChIInChI=1S/C13H15ClN6O5S/c1-6-5-8(14)16-12(15-6)17-13(22)19-26(23,24)10-7(2)18-20(3)9(10)11(21)25-4/h5H,1-4H3,(H2,15,16,17,19,22)
InChIKeyDOOBDQKWSOUEQB-UHFFFAOYSA-N
XLogP0.78
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (CID 13342723) is methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c(C)nn1C.
What is the InChIKey of methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is DOOBDQKWSOUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O5S/c1-6-5-8(14)16-12(15-6)17-13(22)19-26(23,24)10-7(2)18-20(3)9(10)11(21)25-4/h5H,1-4H3,(H2,15,16,17,19,22).
What are the key properties of methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 402.82 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 13342723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).