ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate

C19H20ClN5O4S — CID 163243906

IUPACethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C19H20ClN5O4S/c1-5-29-18(26)14-10-16(23-25(14)4)30(27,28)24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24)
InChIKeyNLDDVBWNZODETA-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 163243906) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID163243906
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Nameethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C
InChIInChI=1S/C19H20ClN5O4S/c1-5-29-18(26)14-10-16(23-25(14)4)30(27,28)24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24)
InChIKeyNLDDVBWNZODETA-UHFFFAOYSA-N
XLogP3.12
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
CID 137499540
Methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242799
Methyl 6-[[4-chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242941
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
CID 163243496
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
CID 163243648
3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 163243719
Methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate
CID 163243729
3-[[4-(2,6-Dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylic acid
CID 163243886
Ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 163243889
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 163243958
Ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 166998435

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate (CID 163243906) is ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)nn1C.
What is the InChIKey of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is NLDDVBWNZODETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-5-29-18(26)14-10-16(23-25(14)4)30(27,28)24-19-21-13(9-15(20)22-19)17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3,(H,21,22,24).
What are the key properties of ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 449.92 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 163243906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).