3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole

C20H16F3N5O — CID 29086481

IUPAC3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1ccc(-c2cccc(-c3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C20H16F3N5O/c1-12-16(13(2)29-27-12)11-28-9-7-17(26-28)14-4-3-5-15(10-14)19-24-8-6-18(25-19)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeySGJPSBPRKAGEKE-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.68
Rot. Bonds4

About 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole (PubChem CID 29086481) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole
PubChem CID29086481
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1Cn1ccc(-c2cccc(-c3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C20H16F3N5O/c1-12-16(13(2)29-27-12)11-28-9-7-17(26-28)14-4-3-5-15(10-14)19-24-8-6-18(25-19)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeySGJPSBPRKAGEKE-UHFFFAOYSA-N
XLogP4.68
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N~2~-[(3-Methyl-1,2-Oxazol-5-Yl)methyl]-N~4~-[5-(2-Phenylethyl)-1h-Pyrazol-3-Yl]pyrimidine-2,4-Diamine
CID 60154330
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
2-(2,3-Difluoro-phenyl)-5-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 46848900
5-[3-(4-Butyl-phenyl)-isoxazol-5-ylmethyl]-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine
CID 57616056
2-(2,3-Difluoro-phenyl)-5-(3-p-tolyl-isoxazol-5-ylmethyl)-5H-imidazo[4,5-d]pyridazine
CID 57616106
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
3-[5-[4-(3,3-Difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,2-oxazole
CID 90446379
3-[5-[4-(4,4-Difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,2-oxazole
CID 90446380
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-methylpyrimidin-4-amine
CID 90446443

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole (CID 29086481) is 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1Cn1ccc(-c2cccc(-c3nccc(C(F)(F)F)n3)c2)n1.
What is the InChIKey of 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is SGJPSBPRKAGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-12-16(13(2)29-27-12)11-28-9-7-17(26-28)14-4-3-5-15(10-14)19-24-8-6-18(25-19)20(21,22)23/h3-10H,11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 399.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 29086481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).