3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole

C12H14ClF4N3O3S — CID 150794983

IUPAC3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(Cl)c(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c1C(F)F
InChIInChI=1S/C12H14ClF4N3O3S/c1-4-20-8(10(14)15)7(9(13)18-20)12(16,17)24(21,22)6-5-11(2,3)23-19-6/h10H,4-5H2,1-3H3
InChIKeyKEQJODISGQBZBT-UHFFFAOYSA-N
MW391.77 g/mol
LogP3.47
Rot. Bonds4

About 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole

3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 150794983) has the molecular formula C12H14ClF4N3O3S and a molecular weight of 391.77 g/mol. Its IUPAC name is 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID150794983
Molecular FormulaC12H14ClF4N3O3S
Molecular Weight391.77 g/mol
Exact Mass391.04
IUPAC Name3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCCn1nc(Cl)c(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c1C(F)F
InChIInChI=1S/C12H14ClF4N3O3S/c1-4-20-8(10(14)15)7(9(13)18-20)12(16,17)24(21,22)6-5-11(2,3)23-19-6/h10H,4-5H2,1-3H3
InChIKeyKEQJODISGQBZBT-UHFFFAOYSA-N
XLogP3.47
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 150794983) is 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is CCn1nc(Cl)c(C(F)(F)S(=O)(=O)C2=NOC(C)(C)C2)c1C(F)F.
What is the InChIKey of 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is KEQJODISGQBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N3O3S/c1-4-20-8(10(14)15)7(9(13)18-20)12(16,17)24(21,22)6-5-11(2,3)23-19-6/h10H,4-5H2,1-3H3.
What are the key properties of 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 391.77 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(difluoromethyl)-1-ethylpyrazol-4-yl]-difluoromethyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 150794983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).