ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

C20H15F5N2O3 — CID 69499837

IUPACethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H15F5N2O3/c1-2-30-19(29)15-11-26(10-12-3-5-13(6-4-12)20(23,24)25)27(18(15)28)17-8-7-14(21)9-16(17)22/h3-9,11H,2,10H2,1H3
InChIKeyLOFJCLMNUPVKBJ-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.16
Rot. Bonds5

About ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 69499837) has the molecular formula C20H15F5N2O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID69499837
Molecular FormulaC20H15F5N2O3
Molecular Weight426.34 g/mol
Exact Mass426.10
IUPAC Nameethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C20H15F5N2O3/c1-2-30-19(29)15-11-26(10-12-3-5-13(6-4-12)20(23,24)25)27(18(15)28)17-8-7-14(21)9-16(17)22/h3-9,11H,2,10H2,1H3
InChIKeyLOFJCLMNUPVKBJ-UHFFFAOYSA-N
XLogP4.16
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
Methyl 6-fluoro-2-oxo-4-({[4-(trifluoromethyl)phenyl]methyl}amino)-1,2-dihydroquinoline-3-carboxylate
CID 53063051
Ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216646
Ethyl 3-(4-fluorophenyl)-5-hydroxy-1-phenyl-1H-pyrazole-4-carboxylate
CID 15870544
1-(4-cyanophenyl)-4-ethoxycarbonyl-2-methyl-3-(4-fluorophenyl)-2H-pyrazol-5-one
CID 21837648
Ethyl 3-hydroxy-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
CID 23076384
ethyl 2-(2,4-difluorophenyl)-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58158459
ethyl 2-(4-fluorophenyl)-1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58158460
ethyl 2-(2,4-difluorophenyl)-1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58158617
benzyl 2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 58368388
Ethyl 2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 66767158
1-Benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid
CID 67229851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (CID 69499837) is ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is LOFJCLMNUPVKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N2O3/c1-2-30-19(29)15-11-26(10-12-3-5-13(6-4-12)20(23,24)25)27(18(15)28)17-8-7-14(21)9-16(17)22/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 426.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-difluorophenyl)-3-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 69499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).