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

C13H7Cl2F4N3O4 — CID 45104046

IUPAC[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2F4N3O4/c1-4(23)26-11-5(14)3-6(16)7(10(11)22(24)25)9-8(15)12(13(17,18)19)21(2)20-9/h3H,1-2H3
InChIKeyNEWJLRDNQCQGCP-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.39
Rot. Bonds3

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

[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate (PubChem CID 45104046) has the molecular formula C13H7Cl2F4N3O4 and a molecular weight of 416.11 g/mol. Its IUPAC name is [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
PubChem CID45104046
Molecular FormulaC13H7Cl2F4N3O4
Molecular Weight416.11 g/mol
Exact Mass414.97
IUPAC Name[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H7Cl2F4N3O4/c1-4(23)26-11-5(14)3-6(16)7(10(11)22(24)25)9-8(15)12(13(17,18)19)21(2)20-9/h3H,1-2H3
InChIKeyNEWJLRDNQCQGCP-UHFFFAOYSA-N
XLogP4.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.39
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-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate?
The IUPAC name of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate (CID 45104046) is [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate.
What is the SMILES notation for [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate?
The canonical SMILES for [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate is CC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate?
The InChIKey is NEWJLRDNQCQGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F4N3O4/c1-4(23)26-11-5(14)3-6(16)7(10(11)22(24)25)9-8(15)12(13(17,18)19)21(2)20-9/h3H,1-2H3.
What are the key properties of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate?
[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate has a molecular weight of 416.11 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate is sourced from PubChem (CID 45104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).