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

C17H13Cl2F4N3O4 — CID 56589925

IUPAC[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N(C(C)=O)C(C)=O
InChIInChI=1S/C17H13Cl2F4N3O4/c1-6(27)26(7(2)28)14-11(10(20)5-9(18)15(14)30-8(3)29)13-12(19)16(17(21,22)23)25(4)24-13/h5H,1-4H3
InChIKeyCYFAOOOQCYABSX-UHFFFAOYSA-N
MW470.21 g/mol
LogP4.38
Rot. Bonds3

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

[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate (PubChem CID 56589925) has the molecular formula C17H13Cl2F4N3O4 and a molecular weight of 470.21 g/mol. Its IUPAC name is [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate
PubChem CID56589925
Molecular FormulaC17H13Cl2F4N3O4
Molecular Weight470.21 g/mol
Exact Mass469.02
IUPAC Name[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N(C(C)=O)C(C)=O
InChIInChI=1S/C17H13Cl2F4N3O4/c1-6(27)26(7(2)28)14-11(10(20)5-9(18)15(14)30-8(3)29)13-12(19)16(17(21,22)23)25(4)24-13/h5H,1-4H3
InChIKeyCYFAOOOQCYABSX-UHFFFAOYSA-N
XLogP4.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-2-(diacetylamino)-4-fluorophenyl] acetate?
The IUPAC name of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate (CID 56589925) is [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate.
What is the SMILES notation for [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate?
The canonical SMILES for [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate is CC(=O)Oc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1N(C(C)=O)C(C)=O.
What is the InChIKey of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate?
The InChIKey is CYFAOOOQCYABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F4N3O4/c1-6(27)26(7(2)28)14-11(10(20)5-9(18)15(14)30-8(3)29)13-12(19)16(17(21,22)23)25(4)24-13/h5H,1-4H3.
What are the key properties of [6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate?
[6-chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate has a molecular weight of 470.21 g/mol, XLogP of 4.38, 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]-2-(diacetylamino)-4-fluorophenyl] acetate is sourced from PubChem (CID 56589925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).