3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole

C12H15ClF3N3O3S — CID 90697307

IUPAC3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1Cl
InChIInChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4,18H,5-6H2,1-3H3
InChIKeyGFDOSKWMPJRMSS-UHFFFAOYSA-N
MW373.78 g/mol
LogP2.48
Rot. Bonds4

About 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole

3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 90697307) has the molecular formula C12H15ClF3N3O3S and a molecular weight of 373.78 g/mol. Its IUPAC name is 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
PubChem CID90697307
Molecular FormulaC12H15ClF3N3O3S
Molecular Weight373.78 g/mol
Exact Mass373.05
IUPAC Name3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1Cl
InChIInChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4,18H,5-6H2,1-3H3
InChIKeyGFDOSKWMPJRMSS-UHFFFAOYSA-N
XLogP2.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (CID 90697307) is 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole is Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=CC(C)(C)ON2)c1Cl.
What is the InChIKey of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is GFDOSKWMPJRMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4,18H,5-6H2,1-3H3.
What are the key properties of 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 373.78 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 90697307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).