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

C17H16ClN5O4S — CID 163243669

IUPAC3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C17H16ClN5O4S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-28(26,27)14-8-12(16(24)25)23(3)21-14/h4-8H,1-3H3,(H,24,25)(H,19,20,22)
InChIKeyRSWTUPAIDFAUTH-UHFFFAOYSA-N
MW421.87 g/mol
LogP2.65
Rot. Bonds5

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

3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 163243669) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID163243669
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC Name3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)n(C)n2)n1
InChIInChI=1S/C17H16ClN5O4S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-28(26,27)14-8-12(16(24)25)23(3)21-14/h4-8H,1-3H3,(H,24,25)(H,19,20,22)
InChIKeyRSWTUPAIDFAUTH-UHFFFAOYSA-N
XLogP2.65
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
CID 163242772
6-[[4-Chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
CID 163243182
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
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]sulfamoyl]-1-methylpyrazole-5-carboxylate
CID 163243906
2-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid
CID 163243927
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 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 163243669) is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)n(C)n2)n1.
What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is RSWTUPAIDFAUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c1-9-5-4-6-10(2)15(9)11-7-13(18)20-17(19-11)22-28(26,27)14-8-12(16(24)25)23(3)21-14/h4-8H,1-3H3,(H,24,25)(H,19,20,22).
What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 421.87 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 163243669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).