1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea

C25H19Cl2F6N7O8S — CID 87379875

IUPAC1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O4S.C12H10Cl2N2O4/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-5H,1H3,(H2,20,21,22,23,24,25);2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyOOWCXHHALCEAAG-UHFFFAOYSA-N
MW762.43 g/mol
LogP4.92
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 87379875) has the molecular formula C25H19Cl2F6N7O8S and a molecular weight of 762.43 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID87379875
Molecular FormulaC25H19Cl2F6N7O8S
Molecular Weight762.43 g/mol
Exact Mass761.03
IUPAC Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C13H9F6N5O4S.C12H10Cl2N2O4/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-5H,1H3,(H2,20,21,22,23,24,25);2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyOOWCXHHALCEAAG-UHFFFAOYSA-N
XLogP4.92
TPSA213.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.43
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 67383993
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
CID 87379691
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
CID 173259349
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium
CID 56627919
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate
CID 71236284
1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
2-chloro-N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-sulfamoylbenzamide
CID 18998189
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea (CID 87379875) is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)(F)F)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is OOWCXHHALCEAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N5O4S.C12H10Cl2N2O4/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-5H,1H3,(H2,20,21,22,23,24,25);2-4H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea?
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 762.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 87379875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).