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

C13H8ClF4N3O4 — CID 45104045

IUPAC[6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF4N3O4/c1-5(22)25-12-6(14)3-7(15)10(11(12)21(23)24)8-4-9(13(16,17)18)20(2)19-8/h3-4H,1-2H3
InChIKeyFAHXJIQOKXEVIT-UHFFFAOYSA-N
MW381.67 g/mol
LogP3.73
Rot. Bonds3

About [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate

[6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate (PubChem CID 45104045) has the molecular formula C13H8ClF4N3O4 and a molecular weight of 381.67 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate
PubChem CID45104045
Molecular FormulaC13H8ClF4N3O4
Molecular Weight381.67 g/mol
Exact Mass381.01
IUPAC Name[6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF4N3O4/c1-5(22)25-12-6(14)3-7(15)10(11(12)21(23)24)8-4-9(13(16,17)18)20(2)19-8/h3-4H,1-2H3
InChIKeyFAHXJIQOKXEVIT-UHFFFAOYSA-N
XLogP3.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate?
The IUPAC name of [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate (CID 45104045) is [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate.
What is the SMILES notation for [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate?
The canonical SMILES for [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate is CC(=O)Oc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-].
What is the InChIKey of [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate?
The InChIKey is FAHXJIQOKXEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O4/c1-5(22)25-12-6(14)3-7(15)10(11(12)21(23)24)8-4-9(13(16,17)18)20(2)19-8/h3-4H,1-2H3.
What are the key properties of [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate?
[6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate has a molecular weight of 381.67 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitrophenyl] acetate is sourced from PubChem (CID 45104045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).