propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate

C16H16Cl2F3N3O4 — CID 57000087

IUPACpropyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate
SMILESCCCOC(=O)CONc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1Cl
InChIInChI=1S/C16H16Cl2F3N3O4/c1-3-6-26-12(25)8-27-23-11-7-9(4-5-10(11)17)28-15-13(18)14(16(19,20)21)24(2)22-15/h4-5,7,23H,3,6,8H2,1-2H3
InChIKeyQOHPALVRECWLLX-UHFFFAOYSA-N
MW442.22 g/mol
LogP4.83
Rot. Bonds8

About propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate

propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate (PubChem CID 57000087) has the molecular formula C16H16Cl2F3N3O4 and a molecular weight of 442.22 g/mol. Its IUPAC name is propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate.

Molecular Properties

Compound Namepropyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate
PubChem CID57000087
Molecular FormulaC16H16Cl2F3N3O4
Molecular Weight442.22 g/mol
Exact Mass441.05
IUPAC Namepropyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate
SMILESCCCOC(=O)CONc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1Cl
InChIInChI=1S/C16H16Cl2F3N3O4/c1-3-6-26-12(25)8-27-23-11-7-9(4-5-10(11)17)28-15-13(18)14(16(19,20)21)24(2)22-15/h4-5,7,23H,3,6,8H2,1-2H3
InChIKeyQOHPALVRECWLLX-UHFFFAOYSA-N
XLogP4.83
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate?
The IUPAC name of propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate (CID 57000087) is propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate.
What is the SMILES notation for propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate?
The canonical SMILES for propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate is CCCOC(=O)CONc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1Cl.
What is the InChIKey of propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate?
The InChIKey is QOHPALVRECWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N3O4/c1-3-6-26-12(25)8-27-23-11-7-9(4-5-10(11)17)28-15-13(18)14(16(19,20)21)24(2)22-15/h4-5,7,23H,3,6,8H2,1-2H3.
What are the key properties of propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate?
propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate has a molecular weight of 442.22 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate is sourced from PubChem (CID 57000087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).