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

C21H16Cl2F3N3O6 — CID 13219044

IUPAC2-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)OCCn1cccn1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-8-7-28-6-2-5-27-28)34-18-11-14(3-4-17(18)29(31)32)35-19-15(22)9-13(10-16(19)23)21(24,25)26/h2-6,9-12H,7-8H2,1H3
InChIKeyTWZGXCJEWGWQAL-UHFFFAOYSA-N
MW534.27 g/mol
LogP5.92
Rot. Bonds9

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

2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (PubChem CID 13219044) has the molecular formula C21H16Cl2F3N3O6 and a molecular weight of 534.27 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
PubChem CID13219044
Molecular FormulaC21H16Cl2F3N3O6
Molecular Weight534.27 g/mol
Exact Mass533.04
IUPAC Name2-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)OCCn1cccn1
InChIInChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-8-7-28-6-2-5-27-28)34-18-11-14(3-4-17(18)29(31)32)35-19-15(22)9-13(10-16(19)23)21(24,25)26/h2-6,9-12H,7-8H2,1H3
InChIKeyTWZGXCJEWGWQAL-UHFFFAOYSA-N
XLogP5.92
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The IUPAC name of 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (CID 13219044) is 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The canonical SMILES for 2-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)OCCn1cccn1.
What is the InChIKey of 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The InChIKey is TWZGXCJEWGWQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O6/c1-12(20(30)33-8-7-28-6-2-5-27-28)34-18-11-14(3-4-17(18)29(31)32)35-19-15(22)9-13(10-16(19)23)21(24,25)26/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
2-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 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 13219044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).