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

C12H15ClF3N3O3S — CID 59006211

IUPAC3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3N3O3S/c1-4-19-9(12(14,15)16)7(10(13)17-19)6-23(20,21)8-5-11(2,3)22-18-8/h4-6H2,1-3H3
InChIKeyKKVNMVIPOFZWIN-UHFFFAOYSA-N
MW373.78 g/mol
LogP3.00
Rot. Bonds3

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

3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59006211) has the molecular formula C12H15ClF3N3O3S and a molecular weight of 373.78 g/mol. Its IUPAC name is 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59006211
Molecular FormulaC12H15ClF3N3O3S
Molecular Weight373.78 g/mol
Exact Mass373.05
IUPAC Name3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3N3O3S/c1-4-19-9(12(14,15)16)7(10(13)17-19)6-23(20,21)8-5-11(2,3)22-18-8/h4-6H2,1-3H3
InChIKeyKKVNMVIPOFZWIN-UHFFFAOYSA-N
XLogP3.00
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 59006211) is 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CCn1nc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1C(F)(F)F.
What is the InChIKey of 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is KKVNMVIPOFZWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O3S/c1-4-19-9(12(14,15)16)7(10(13)17-19)6-23(20,21)8-5-11(2,3)22-18-8/h4-6H2,1-3H3.
What are the key properties of 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 373.78 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59006211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).