3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole

C18H11ClF3N5O2 — CID 138462966

IUPAC3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole
SMILESCOc1cccc(-c2noc(-c3cn[nH]c3C(F)(F)F)c2-c2ncccn2)c1Cl
InChIInChI=1S/C18H11ClF3N5O2/c1-28-11-5-2-4-9(13(11)19)14-12(17-23-6-3-7-24-17)15(29-27-14)10-8-25-26-16(10)18(20,21)22/h2-8H,1H3,(H,25,26)
InChIKeyTUKBKIDATAOUET-UHFFFAOYSA-N
MW421.77 g/mol
LogP4.87
Rot. Bonds4

About 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole

3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole (PubChem CID 138462966) has the molecular formula C18H11ClF3N5O2 and a molecular weight of 421.77 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole
PubChem CID138462966
Molecular FormulaC18H11ClF3N5O2
Molecular Weight421.77 g/mol
Exact Mass421.06
IUPAC Name3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole
SMILESCOc1cccc(-c2noc(-c3cn[nH]c3C(F)(F)F)c2-c2ncccn2)c1Cl
InChIInChI=1S/C18H11ClF3N5O2/c1-28-11-5-2-4-9(13(11)19)14-12(17-23-6-3-7-24-17)15(29-27-14)10-8-25-26-16(10)18(20,21)22/h2-8H,1H3,(H,25,26)
InChIKeyTUKBKIDATAOUET-UHFFFAOYSA-N
XLogP4.87
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-N-[5-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 24775549
3-(2-Chloro-6-fluorophenyl)-5-[1-(6-ethoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 123537426
4-[4-[3-(2-Chlorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549831
4-[4-[3-[2-Chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549853
1-[4-[3-(2-Chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 137549864
4-[4-[3-[2-Chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138462975
4-[4-[3-[2-Chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138462983
4-[4-[3-[2-Chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138463210
4-[4-[3-[2-Chloro-3-[3-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138463250
4-[4-[3-[2-Chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 138463251
2-Chloro-3-[5-[1-(3-methyl-3-nitrosobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-2-yl-1,2-oxazol-3-yl]phenol
CID 138463291
4-[4-[3-[2-Chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 150414173

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole (CID 138462966) is 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole is COc1cccc(-c2noc(-c3cn[nH]c3C(F)(F)F)c2-c2ncccn2)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole?
The InChIKey is TUKBKIDATAOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O2/c1-28-11-5-2-4-9(13(11)19)14-12(17-23-6-3-7-24-17)15(29-27-14)10-8-25-26-16(10)18(20,21)22/h2-8H,1H3,(H,25,26).
What are the key properties of 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole?
3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole has a molecular weight of 421.77 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxyphenyl)-4-pyrimidin-2-yl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 138462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).