N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

C19H13ClF3N3O4 — CID 57458266

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13ClF3N3O4/c20-12-3-1-2-4-13(12)26-18(8-16(25-26)19(21,22)23)28-9-17(27)24-11-5-6-14-15(7-11)30-10-29-14/h1-8H,9-10H2,(H,24,27)
InChIKeyQQGXTZUIWYCNLT-UHFFFAOYSA-N
MW439.78 g/mol
LogP4.29
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (PubChem CID 57458266) has the molecular formula C19H13ClF3N3O4 and a molecular weight of 439.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
PubChem CID57458266
Molecular FormulaC19H13ClF3N3O4
Molecular Weight439.78 g/mol
Exact Mass439.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H13ClF3N3O4/c20-12-3-1-2-4-13(12)26-18(8-16(25-26)19(21,22)23)28-9-17(27)24-11-5-6-14-15(7-11)30-10-29-14/h1-8H,9-10H2,(H,24,27)
InChIKeyQQGXTZUIWYCNLT-UHFFFAOYSA-N
XLogP4.29
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (CID 57458266) is N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The InChIKey is QQGXTZUIWYCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4/c20-12-3-1-2-4-13(12)26-18(8-16(25-26)19(21,22)23)28-9-17(27)24-11-5-6-14-15(7-11)30-10-29-14/h1-8H,9-10H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide has a molecular weight of 439.78 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is sourced from PubChem (CID 57458266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).