5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole

C13H17ClF3N3O4S — CID 22934899

IUPAC5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1OC
InChIInChI=1S/C13H17ClF3N3O4S/c1-4-20-11(23-3)8(10(18-20)13(15,16)17)6-25(21,22)9-5-12(2,7-14)24-19-9/h4-7H2,1-3H3
InChIKeyDPYUVTYVLBOZEW-UHFFFAOYSA-N
MW403.81 g/mol
LogP2.58
Rot. Bonds5

About 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole

5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934899) has the molecular formula C13H17ClF3N3O4S and a molecular weight of 403.81 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934899
Molecular FormulaC13H17ClF3N3O4S
Molecular Weight403.81 g/mol
Exact Mass403.06
IUPAC Name5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1OC
InChIInChI=1S/C13H17ClF3N3O4S/c1-4-20-11(23-3)8(10(18-20)13(15,16)17)6-25(21,22)9-5-12(2,7-14)24-19-9/h4-7H2,1-3H3
InChIKeyDPYUVTYVLBOZEW-UHFFFAOYSA-N
XLogP2.58
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole (CID 22934899) is 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is CCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1OC.
What is the InChIKey of 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is DPYUVTYVLBOZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O4S/c1-4-20-11(23-3)8(10(18-20)13(15,16)17)6-25(21,22)9-5-12(2,7-14)24-19-9/h4-7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 403.81 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).