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

C15H12ClF4N3O5 — CID 86747524

IUPACethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF4N3O5/c1-3-27-11(24)6-28-10-4-7(8(17)5-9(10)23(25)26)13-12(16)14(15(18,19)20)22(2)21-13/h4-5H,3,6H2,1-2H3
InChIKeyZHAUSZPSLDUADU-UHFFFAOYSA-N
MW425.72 g/mol
LogP3.75
Rot. Bonds6

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

ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate (PubChem CID 86747524) has the molecular formula C15H12ClF4N3O5 and a molecular weight of 425.72 g/mol. Its IUPAC name is ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate
PubChem CID86747524
Molecular FormulaC15H12ClF4N3O5
Molecular Weight425.72 g/mol
Exact Mass425.04
IUPAC Nameethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClF4N3O5/c1-3-27-11(24)6-28-10-4-7(8(17)5-9(10)23(25)26)13-12(16)14(15(18,19)20)22(2)21-13/h4-5H,3,6H2,1-2H3
InChIKeyZHAUSZPSLDUADU-UHFFFAOYSA-N
XLogP3.75
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.72
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate (CID 86747524) is ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate is CCOC(=O)COc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate?
The InChIKey is ZHAUSZPSLDUADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O5/c1-3-27-11(24)6-28-10-4-7(8(17)5-9(10)23(25)26)13-12(16)14(15(18,19)20)22(2)21-13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate?
ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate has a molecular weight of 425.72 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenoxy]acetate is sourced from PubChem (CID 86747524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).