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

C19H12ClF4N5O2 — CID 123537426

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESCCOc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)ncn1
InChIInChI=1S/C19H12ClF4N5O2/c1-2-30-16-7-15(25-9-26-16)29-18(19(22,23)24)10(8-27-29)14-6-13(28-31-14)17-11(20)4-3-5-12(17)21/h3-9H,2H2,1H3
InChIKeyQNLPJIYKVZFNMU-UHFFFAOYSA-N
MW453.78 g/mol
LogP5.19
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (PubChem CID 123537426) has the molecular formula C19H12ClF4N5O2 and a molecular weight of 453.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
PubChem CID123537426
Molecular FormulaC19H12ClF4N5O2
Molecular Weight453.78 g/mol
Exact Mass453.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESCCOc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)ncn1
InChIInChI=1S/C19H12ClF4N5O2/c1-2-30-16-7-15(25-9-26-16)29-18(19(22,23)24)10(8-27-29)14-6-13(28-31-14)17-11(20)4-3-5-12(17)21/h3-9H,2H2,1H3
InChIKeyQNLPJIYKVZFNMU-UHFFFAOYSA-N
XLogP5.19
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[3-[4-(Cyclopropylmethoxy)-5-fluoropyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 118965725
Izumerogant
CID 154695807
Methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 60141908
Ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 60142986
2-[3-(2-Chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-1,3,4-oxadiazole
CID 60148847
2-[3-(2-Chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-5-methyl-1,3,4-oxadiazole
CID 60148848
3-(2-Chloro-6-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 60148849
Ethyl 3-(3,5-dichloropyridin-4-yl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 68153038
3-(2-chloro-6-fluorophenyl)-N-methyl-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 68153049
Methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 68153098
Methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 68153127

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (CID 123537426) is 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is CCOc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)ncn1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The InChIKey is QNLPJIYKVZFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N5O2/c1-2-30-16-7-15(25-9-26-16)29-18(19(22,23)24)10(8-27-29)14-6-13(28-31-14)17-11(20)4-3-5-12(17)21/h3-9H,2H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole has a molecular weight of 453.78 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 123537426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).