ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H18F3N3O4S — CID 2808381

IUPACethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O4S/c1-3-30-19(27)17-12-24-26(18(17)20(21,22)23)15-8-6-14(7-9-15)25-31(28,29)16-10-4-13(2)5-11-16/h4-12,25H,3H2,1-2H3
InChIKeyPXLVQTABRLTBGQ-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.18
Rot. Bonds6

About ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2808381) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2808381
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Nameethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N3O4S/c1-3-30-19(27)17-12-24-26(18(17)20(21,22)23)15-8-6-14(7-9-15)25-31(28,29)16-10-4-13(2)5-11-16/h4-12,25H,3H2,1-2H3
InChIKeyPXLVQTABRLTBGQ-UHFFFAOYSA-N
XLogP4.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 2808376
5-Cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 155884481
Ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2808383
Methyl 3-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76311014
Methyl 3-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76325547
Methyl 3-phenyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 76329099
ethyl 2-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]amino}benzoate
CID 6466633
1-[3-[(4-Butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164618796
1-[3-(Benzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 168285999
Ethyl 1-[4-[4-(3-sulfamoylphenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132212002
1-[3-[3-(Benzenesulfonamidomethyl)phenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 168271505
Ethyl 3-phenyl-1-(4-sulfamoylphenyl)-1h-pyrazole-4-carboxylate
CID 172432630

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2808381) is ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is PXLVQTABRLTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-3-30-19(27)17-12-24-26(18(17)20(21,22)23)15-8-6-14(7-9-15)25-31(28,29)16-10-4-13(2)5-11-16/h4-12,25H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 453.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2808381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).