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

C19H14Cl2F3N3O4S — CID 2808548

IUPACethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O4S/c1-2-31-18(28)14-10-25-27(17(14)19(22,23)24)12-5-3-11(4-6-12)26-32(29,30)13-7-8-15(20)16(21)9-13/h3-10,26H,2H2,1H3
InChIKeyNYRQENWZGAFVRJ-UHFFFAOYSA-N
MW508.31 g/mol
LogP5.18
Rot. Bonds6

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

ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2808548) has the molecular formula C19H14Cl2F3N3O4S and a molecular weight of 508.31 g/mol. Its IUPAC name is ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2808548
Molecular FormulaC19H14Cl2F3N3O4S
Molecular Weight508.31 g/mol
Exact Mass507.00
IUPAC Nameethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O4S/c1-2-31-18(28)14-10-25-27(17(14)19(22,23)24)12-5-3-11(4-6-12)26-32(29,30)13-7-8-15(20)16(21)9-13/h3-10,26H,2H2,1H3
InChIKeyNYRQENWZGAFVRJ-UHFFFAOYSA-N
XLogP5.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
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CID 54547036
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
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CID 162647409
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CID 2737215
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CID 55624638
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CID 163255991
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CID 52583500
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CID 43074523
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2808548) is ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NYRQENWZGAFVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O4S/c1-2-31-18(28)14-10-25-27(17(14)19(22,23)24)12-5-3-11(4-6-12)26-32(29,30)13-7-8-15(20)16(21)9-13/h3-10,26H,2H2,1H3.
What are the key properties of ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 508.31 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2808548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).