methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate

C21H10ClF6N3O3 — CID 88850127

IUPACmethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H10ClF6N3O3/c1-33-20(32)16-17(15-11(22)3-2-4-12(15)24)30-34-18(16)10-8-29-31(19(10)21(26,27)28)14-6-5-9(23)7-13(14)25/h2-8H,1H3
InChIKeyHVULFLCJJMDKAK-UHFFFAOYSA-N
MW501.77 g/mol
LogP6.07
Rot. Bonds4

About methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate

methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (PubChem CID 88850127) has the molecular formula C21H10ClF6N3O3 and a molecular weight of 501.77 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
PubChem CID88850127
Molecular FormulaC21H10ClF6N3O3
Molecular Weight501.77 g/mol
Exact Mass501.03
IUPAC Namemethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H10ClF6N3O3/c1-33-20(32)16-17(15-11(22)3-2-4-12(15)24)30-34-18(16)10-8-29-31(19(10)21(26,27)28)14-6-5-9(23)7-13(14)25/h2-8H,1H3
InChIKeyHVULFLCJJMDKAK-UHFFFAOYSA-N
XLogP6.07
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.77
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (CID 88850127) is methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccc(F)cc2F)c1C(F)(F)F.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is HVULFLCJJMDKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF6N3O3/c1-33-20(32)16-17(15-11(22)3-2-4-12(15)24)30-34-18(16)10-8-29-31(19(10)21(26,27)28)14-6-5-9(23)7-13(14)25/h2-8H,1H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 501.77 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 88850127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).