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

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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).