1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

C21H16Cl2F3N3O6 — CID 70532379

IUPAC1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OC(C)n1cccn1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-11(20(30)34-12(2)28-7-3-6-27-28)33-18-10-14(4-5-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h3-12H,1-2H3
InChIKeyQSYNKDREFYENQZ-UHFFFAOYSA-N
MW534.27 g/mol
LogP6.44
Rot. Bonds8

About 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (PubChem CID 70532379) has the molecular formula C21H16Cl2F3N3O6 and a molecular weight of 534.27 g/mol. Its IUPAC name is 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Name1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
PubChem CID70532379
Molecular FormulaC21H16Cl2F3N3O6
Molecular Weight534.27 g/mol
Exact Mass533.04
IUPAC Name1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OC(C)n1cccn1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-11(20(30)34-12(2)28-7-3-6-27-28)33-18-10-14(4-5-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h3-12H,1-2H3
InChIKeyQSYNKDREFYENQZ-UHFFFAOYSA-N
XLogP6.44
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Pyrazol-1-yl-methyl alpha-(5-(2-chloro-4-trifluoromethyl-phenoxy)-2-nitrophenoxy)-propionate
CID 13100685
Pyrazol-1-ylmethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13100686
2-Pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13219044
2-Pyrazol-1-ylethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13219045
Pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 57042515
1-[4-[5-[2,6-Dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole
CID 57258123
2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 70135449
1-Pyrazol-1-ylethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70532190
Ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-pyrazol-1-ylpropanoate
CID 20488776
Ethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-pyrazol-1-ylpropanoate
CID 20488777
pyrazol-1-ylmethyl 2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetate
CID 164187402

Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The IUPAC name of 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (CID 70532379) is 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.
What is the SMILES notation for 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The canonical SMILES for 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is CC(Oc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OC(C)n1cccn1.
What is the InChIKey of 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The InChIKey is QSYNKDREFYENQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O6/c1-11(20(30)34-12(2)28-7-3-6-27-28)33-18-10-14(4-5-17(18)29(31)32)35-19-15(22)8-13(9-16(19)23)21(24,25)26/h3-12H,1-2H3.
What are the key properties of 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate has a molecular weight of 534.27 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 70532379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).