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

C19H12ClF4N5O — CID 123871164

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESCc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)nc(C)n1
InChIInChI=1S/C19H12ClF4N5O/c1-9-6-16(27-10(2)26-9)29-18(19(22,23)24)11(8-25-29)15-7-14(28-30-15)17-12(20)4-3-5-13(17)21/h3-8H,1-2H3
InChIKeyVEADVOKYXCSVML-UHFFFAOYSA-N
MW437.78 g/mol
LogP5.41
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (PubChem CID 123871164) has the molecular formula C19H12ClF4N5O and a molecular weight of 437.78 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
PubChem CID123871164
Molecular FormulaC19H12ClF4N5O
Molecular Weight437.78 g/mol
Exact Mass437.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
SMILESCc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)nc(C)n1
InChIInChI=1S/C19H12ClF4N5O/c1-9-6-16(27-10(2)26-9)29-18(19(22,23)24)11(8-25-29)15-7-14(28-30-15)17-12(20)4-3-5-13(17)21/h3-8H,1-2H3
InChIKeyVEADVOKYXCSVML-UHFFFAOYSA-N
XLogP5.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
N'-[3-(3-phenyl-1,2-oxazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546472
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 90445852
Izumerogant
CID 154695807
7-(Difluoromethyl)-3-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-5-phenylpyrazolo[1,5-a]pyrimidine
CID 47001701
2-[1-[(2-Fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine
CID 68642185
3-[1-[(2,3-Difluorophenyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole
CID 68642336
3-[1-[(2,6-Difluorophenyl)methyl]-3-pyrimidin-2-ylpyrazol-5-yl]-1,2-oxazole
CID 68642424
3-[3-(4-Chloro-6-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 87527724
3-[3-(4-Chloro-6-pyridin-3-ylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 87527790
5-({4-Chloro-7 H-pyrrolo[2,3-d]pyrimidin-7-yl}methyl)-3-(4-fluorophenyl)-isoxazole
CID 172914418
5-({4-Chloro-7 H-pyrrolo[2,3-d]pyrimidin-7-yl}methyl)-3-(3-fluorophenyl)-isoxazole
CID 172914419

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole (CID 123871164) is 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is Cc1cc(-n2ncc(-c3cc(-c4c(F)cccc4Cl)no3)c2C(F)(F)F)nc(C)n1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
The InChIKey is VEADVOKYXCSVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N5O/c1-9-6-16(27-10(2)26-9)29-18(19(22,23)24)11(8-25-29)15-7-14(28-30-15)17-12(20)4-3-5-13(17)21/h3-8H,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole?
3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole has a molecular weight of 437.78 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-(2,6-dimethylpyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 123871164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).