ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate

C14H11ClF3N3O5 — CID 173392351

IUPACethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF3N3O5/c1-3-25-13(22)8-6-7(4-5-9(8)21(23)24)26-12-10(15)11(14(16,17)18)20(2)19-12/h4-6H,3H2,1-2H3
InChIKeyXGRZDXLGQXZANI-UHFFFAOYSA-N
MW393.71 g/mol
LogP3.97
Rot. Bonds5

About ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate

ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (PubChem CID 173392351) has the molecular formula C14H11ClF3N3O5 and a molecular weight of 393.71 g/mol. Its IUPAC name is ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
PubChem CID173392351
Molecular FormulaC14H11ClF3N3O5
Molecular Weight393.71 g/mol
Exact Mass393.03
IUPAC Nameethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF3N3O5/c1-3-25-13(22)8-6-7(4-5-9(8)21(23)24)26-12-10(15)11(14(16,17)18)20(2)19-12/h4-6H,3H2,1-2H3
InChIKeyXGRZDXLGQXZANI-UHFFFAOYSA-N
XLogP3.97
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
Methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 15017283
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
2-[[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
CID 22159838
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
CID 57072550
4-Chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
CID 57220541

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The IUPAC name of ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (CID 173392351) is ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.
What is the SMILES notation for ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The canonical SMILES for ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is CCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The InChIKey is XGRZDXLGQXZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O5/c1-3-25-13(22)8-6-7(4-5-9(8)21(23)24)26-12-10(15)11(14(16,17)18)20(2)19-12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate has a molecular weight of 393.71 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is sourced from PubChem (CID 173392351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).