ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H14F9N3O4S — CID 2808382

IUPACethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H14F9N3O4S/c1-2-37-18(34)16-10-31-33(17(16)21(28,29)30)14-5-3-13(4-6-14)32-38(35,36)15-8-11(19(22,23)24)7-12(9-15)20(25,26)27/h3-10,32H,2H2,1H3
InChIKeyUJRHONKKTXNDJX-UHFFFAOYSA-N
MW575.41 g/mol
LogP5.91
Rot. Bonds6

About ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2808382) has the molecular formula C21H14F9N3O4S and a molecular weight of 575.41 g/mol. Its IUPAC name is ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2808382
Molecular FormulaC21H14F9N3O4S
Molecular Weight575.41 g/mol
Exact Mass575.06
IUPAC Nameethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H14F9N3O4S/c1-2-37-18(34)16-10-31-33(17(16)21(28,29)30)14-5-3-13(4-6-14)32-38(35,36)15-8-11(19(22,23)24)7-12(9-15)20(25,26)27/h3-10,32H,2H2,1H3
InChIKeyUJRHONKKTXNDJX-UHFFFAOYSA-N
XLogP5.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2808382) is ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is UJRHONKKTXNDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F9N3O4S/c1-2-37-18(34)16-10-31-33(17(16)21(28,29)30)14-5-3-13(4-6-14)32-38(35,36)15-8-11(19(22,23)24)7-12(9-15)20(25,26)27/h3-10,32H,2H2,1H3.
What are the key properties of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 575.41 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2808382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).