3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole

C9H10F3N3OS — CID 154332828

IUPAC3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CSC2=NOCC2)n1
InChIInChI=1S/C9H10F3N3OS/c1-15-4-6(9(10,11)12)7(13-15)5-17-8-2-3-16-14-8/h4H,2-3,5H2,1H3
InChIKeyYBHLMQZCIONHKV-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.41
Rot. Bonds2

About 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole

3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole (PubChem CID 154332828) has the molecular formula C9H10F3N3OS and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole
PubChem CID154332828
Molecular FormulaC9H10F3N3OS
Molecular Weight265.26 g/mol
Exact Mass265.05
IUPAC Name3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole
SMILESCn1cc(C(F)(F)F)c(CSC2=NOCC2)n1
InChIInChI=1S/C9H10F3N3OS/c1-15-4-6(9(10,11)12)7(13-15)5-17-8-2-3-16-14-8/h4H,2-3,5H2,1H3
InChIKeyYBHLMQZCIONHKV-UHFFFAOYSA-N
XLogP2.41
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862882
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 57574518
4-fluoro-5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 57574551
5,5-dimethyl-3-[[2-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59006218
3-[difluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739553
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4H-1,2-oxazole
CID 59739568
5,5-dimethyl-3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59739588
3-[fluoro-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 59739591
3-[difluoro-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 67221419
3-[(1,3-dimethylpyrazol-4-yl)-difluoromethyl]sulfinyl-5,5-dimethyl-4H-1,2-oxazole
CID 68709743
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024718
5,5-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfinyl]-4H-1,2-oxazole
CID 69025022

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole (CID 154332828) is 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole is Cn1cc(C(F)(F)F)c(CSC2=NOCC2)n1.
What is the InChIKey of 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is YBHLMQZCIONHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS/c1-15-4-6(9(10,11)12)7(13-15)5-17-8-2-3-16-14-8/h4H,2-3,5H2,1H3.
What are the key properties of 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole?
3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 265.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 154332828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).