ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

C22H14ClF4N3O4 — CID 123885525

IUPACethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2cc(-c3c(F)cccc3Cl)no2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H14ClF4N3O4/c1-2-32-21(31)20-14(18-10-17(29-34-18)19-15(23)4-3-5-16(19)24)11-28-30(20)12-6-8-13(9-7-12)33-22(25,26)27/h3-11H,2H2,1H3
InChIKeyIWQFRWPBANOLOP-UHFFFAOYSA-N
MW495.82 g/mol
LogP6.06
Rot. Bonds6

About ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate

ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (PubChem CID 123885525) has the molecular formula C22H14ClF4N3O4 and a molecular weight of 495.82 g/mol. Its IUPAC name is ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
PubChem CID123885525
Molecular FormulaC22H14ClF4N3O4
Molecular Weight495.82 g/mol
Exact Mass495.06
IUPAC Nameethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2cc(-c3c(F)cccc3Cl)no2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H14ClF4N3O4/c1-2-32-21(31)20-14(18-10-17(29-34-18)19-15(23)4-3-5-16(19)24)11-28-30(20)12-6-8-13(9-7-12)33-22(25,26)27/h3-11H,2H2,1H3
InChIKeyIWQFRWPBANOLOP-UHFFFAOYSA-N
XLogP6.06
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate with MolForge

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Related Compounds

3-(2-chloro-6-fluorophenyl)-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 141345530
3-(2-chloro-6-fluorophenyl)-5-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 123684853
ethyl 5-[5-(difluoromethyl)-1,2-oxazol-3-yl]-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356699
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
1-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]ethanone
CID 14814686
ethyl 5-[1-(2-acetamidophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate;ethyl 5-[1-(2-aminophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 158152717
ethyl 5-amino-1-[4-[chloro(difluoro)methoxy]phenyl]pyrazole-4-carboxylate
CID 625309
ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 160617625
ethyl 5-(3-chloro-4-pyridinyl)-1,2-oxazole-3-carboxylate
CID 146220672
ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate
CID 154791538
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate (CID 123885525) is ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1c(-c2cc(-c3c(F)cccc3Cl)no2)cnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is IWQFRWPBANOLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O4/c1-2-32-21(31)20-14(18-10-17(29-34-18)19-15(23)4-3-5-16(19)24)11-28-30(20)12-6-8-13(9-7-12)33-22(25,26)27/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate?
ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 495.82 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chloro-6-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 123885525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).