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

C13H9BrF3N3O5 — CID 15017283

IUPACmethyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF3N3O5/c1-19-10(13(15,16)17)9(14)11(18-19)25-6-3-4-8(20(22)23)7(5-6)12(21)24-2/h3-5H,1-2H3
InChIKeyXLSHLNJRUWAIFO-UHFFFAOYSA-N
MW424.13 g/mol
LogP3.69
Rot. Bonds4

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

methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (PubChem CID 15017283) has the molecular formula C13H9BrF3N3O5 and a molecular weight of 424.13 g/mol. Its IUPAC name is methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
PubChem CID15017283
Molecular FormulaC13H9BrF3N3O5
Molecular Weight424.13 g/mol
Exact Mass422.97
IUPAC Namemethyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF3N3O5/c1-19-10(13(15,16)17)9(14)11(18-19)25-6-3-4-8(20(22)23)7(5-6)12(21)24-2/h3-5H,1-2H3
InChIKeyXLSHLNJRUWAIFO-UHFFFAOYSA-N
XLogP3.69
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.13
LogP ≤ 53.69
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

1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
Methyl 5-methoxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 70125015
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]oxypropanedioic acid
CID 70375278
Ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934918
[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 141337790
(3-Cyclopropyl-1-methylpyrazol-5-yl) 2-nitro-4-(trifluoromethyl)benzoate
CID 141337792
(2,5-Dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 172851262
Butyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392325
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid
CID 173392334
Ethyl 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392351
(Ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 173392358

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (CID 15017283) is methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is COC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The InChIKey is XLSHLNJRUWAIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O5/c1-19-10(13(15,16)17)9(14)11(18-19)25-6-3-4-8(20(22)23)7(5-6)12(21)24-2/h3-5H,1-2H3.
What are the key properties of methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate has a molecular weight of 424.13 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is sourced from PubChem (CID 15017283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).