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

C23H15Cl2F4N3O3 — CID 88853267

IUPACpropan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCC(C)OC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F
InChIInChI=1S/C23H15Cl2F4N3O3/c1-11(2)34-22(33)18-19(17-14(25)7-5-8-15(17)26)31-35-20(18)12-10-30-32(21(12)23(27,28)29)16-9-4-3-6-13(16)24/h3-11H,1-2H3
InChIKeyFDKMBTAZFYZXRC-UHFFFAOYSA-N
MW528.29 g/mol
LogP7.22
Rot. Bonds5

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

propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (PubChem CID 88853267) has the molecular formula C23H15Cl2F4N3O3 and a molecular weight of 528.29 g/mol. Its IUPAC name is propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
PubChem CID88853267
Molecular FormulaC23H15Cl2F4N3O3
Molecular Weight528.29 g/mol
Exact Mass527.04
IUPAC Namepropan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCC(C)OC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F
InChIInChI=1S/C23H15Cl2F4N3O3/c1-11(2)34-22(33)18-19(17-14(25)7-5-8-15(17)26)31-35-20(18)12-10-30-32(21(12)23(27,28)29)16-9-4-3-6-13(16)24/h3-11H,1-2H3
InChIKeyFDKMBTAZFYZXRC-UHFFFAOYSA-N
XLogP7.22
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.29
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88850127
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
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-[3-(4-chlorophenyl)-4-methoxycarbonyl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 86668513
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
(2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
CID 158621771
S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane
CID 171556579
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
CID 169239013
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123421303
3-(2-chloro-6-fluorophenyl)-N-diazenyl-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 137037060
ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 160617625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (CID 88853267) is propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is CC(C)OC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccc2Cl)c1C(F)(F)F.
What is the InChIKey of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is FDKMBTAZFYZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N3O3/c1-11(2)34-22(33)18-19(17-14(25)7-5-8-15(17)26)31-35-20(18)12-10-30-32(21(12)23(27,28)29)16-9-4-3-6-13(16)24/h3-11H,1-2H3.
What are the key properties of propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 528.29 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 88853267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).