methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate

C17H15Cl2N5O4S — CID 67839058

IUPACmethyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc(C)cc(C)n2)nc1S(=O)(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N5O4S/c1-9-7-10(2)21-17(20-9)24-8-11(16(25)28-3)15(22-24)29(26,27)23-14-12(18)5-4-6-13(14)19/h4-8,23H,1-3H3
InChIKeyFWNQHGBRDKDIFZ-UHFFFAOYSA-N
MW456.31 g/mol
LogP3.17
Rot. Bonds5

About methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate

methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 67839058) has the molecular formula C17H15Cl2N5O4S and a molecular weight of 456.31 g/mol. Its IUPAC name is methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID67839058
Molecular FormulaC17H15Cl2N5O4S
Molecular Weight456.31 g/mol
Exact Mass455.02
IUPAC Namemethyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc(C)cc(C)n2)nc1S(=O)(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N5O4S/c1-9-7-10(2)21-17(20-9)24-8-11(16(25)28-3)15(22-24)29(26,27)23-14-12(18)5-4-6-13(14)19/h4-8,23H,1-3H3
InChIKeyFWNQHGBRDKDIFZ-UHFFFAOYSA-N
XLogP3.17
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate (CID 67839058) is methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate is COC(=O)c1cn(-c2nc(C)cc(C)n2)nc1S(=O)(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate?
The InChIKey is FWNQHGBRDKDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O4S/c1-9-7-10(2)21-17(20-9)24-8-11(16(25)28-3)15(22-24)29(26,27)23-14-12(18)5-4-6-13(14)19/h4-8,23H,1-3H3.
What are the key properties of methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate?
methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 456.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dichlorophenyl)sulfamoyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 67839058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).