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

C16H15ClF3N3O6 — CID 15017286

IUPACethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O6/c1-4-27-15(24)8(2)28-11-7-9(5-6-10(11)23(25)26)29-14-12(17)13(16(18,19)20)22(3)21-14/h5-8H,4H2,1-3H3
InChIKeyXJTRTXPFRUXOQV-UHFFFAOYSA-N
MW437.76 g/mol
LogP4.12
Rot. Bonds7

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

ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate (PubChem CID 15017286) has the molecular formula C16H15ClF3N3O6 and a molecular weight of 437.76 g/mol. Its IUPAC name is ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
PubChem CID15017286
Molecular FormulaC16H15ClF3N3O6
Molecular Weight437.76 g/mol
Exact Mass437.06
IUPAC Nameethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClF3N3O6/c1-4-27-15(24)8(2)28-11-7-9(5-6-10(11)23(25)26)29-14-12(17)13(16(18,19)20)22(3)21-14/h5-8H,4H2,1-3H3
InChIKeyXJTRTXPFRUXOQV-UHFFFAOYSA-N
XLogP4.12
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.76
LogP ≤ 54.12
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
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688
Ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786316
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317
Butyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786320

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The IUPAC name of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate (CID 15017286) is ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The canonical SMILES for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
The InChIKey is XJTRTXPFRUXOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O6/c1-4-27-15(24)8(2)28-11-7-9(5-6-10(11)23(25)26)29-14-12(17)13(16(18,19)20)22(3)21-14/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate?
ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate has a molecular weight of 437.76 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate is sourced from PubChem (CID 15017286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).