ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate

C28H22ClF6N3O4 — CID 139656873

IUPACethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC(F)(F)F)cc2)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClF6N3O4/c1-2-41-25(40)26(18-7-13-22(14-8-18)42-28(33,34)35)16-38(37-24(26)17-3-9-20(29)10-4-17)15-23(39)36-21-11-5-19(6-12-21)27(30,31)32/h3-14H,2,15-16H2,1H3,(H,36,39)
InChIKeyCZWYYKJAKOIWAO-UHFFFAOYSA-N
MW613.94 g/mol
LogP6.42
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate (PubChem CID 139656873) has the molecular formula C28H22ClF6N3O4 and a molecular weight of 613.94 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
PubChem CID139656873
Molecular FormulaC28H22ClF6N3O4
Molecular Weight613.94 g/mol
Exact Mass613.12
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(OC(F)(F)F)cc2)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClF6N3O4/c1-2-41-25(40)26(18-7-13-22(14-8-18)42-28(33,34)35)16-38(37-24(26)17-3-9-20(29)10-4-17)15-23(39)36-21-11-5-19(6-12-21)27(30,31)32/h3-14H,2,15-16H2,1H3,(H,36,39)
InChIKeyCZWYYKJAKOIWAO-UHFFFAOYSA-N
XLogP6.42
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.94
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
CID 139656404
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453
methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656319
ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
CID 139656308
2-[4-acetyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656336
5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852198
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-propanoyl-3H-pyrazol-2-yl]acetamide
CID 139656586
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 139656153
methyl N-[5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-3,4-dihydropyrazol-4-yl]-N-prop-2-ynylcarbamate
CID 139633786
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41167122
methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate (CID 139656873) is ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(c2ccc(OC(F)(F)F)cc2)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
The InChIKey is CZWYYKJAKOIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6N3O4/c1-2-41-25(40)26(18-7-13-22(14-8-18)42-28(33,34)35)16-38(37-24(26)17-3-9-20(29)10-4-17)15-23(39)36-21-11-5-19(6-12-21)27(30,31)32/h3-14H,2,15-16H2,1H3,(H,36,39).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate has a molecular weight of 613.94 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).