2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C14H12Cl5N3O2 — CID 78811961

IUPAC2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl5N3O2/c1-5-13(6(2)22(3)21-5)20-7(23)4-24-14-11(18)9(16)8(15)10(17)12(14)19/h4H2,1-3H3,(H,20,23)
InChIKeyGQFYGYLLYORARO-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.32
Rot. Bonds4

About 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 78811961) has the molecular formula C14H12Cl5N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID78811961
Molecular FormulaC14H12Cl5N3O2
Molecular Weight431.53 g/mol
Exact Mass428.94
IUPAC Name2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl5N3O2/c1-5-13(6(2)22(3)21-5)20-7(23)4-24-14-11(18)9(16)8(15)10(17)12(14)19/h4H2,1-3H3,(H,20,23)
InChIKeyGQFYGYLLYORARO-UHFFFAOYSA-N
XLogP5.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-chloro-6-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7715455
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9152455
2-(2-methoxyethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 103606715
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9355643
2-(2-methoxy-4-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354234
2-methylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47006977
2-[[2-(2-ethoxyphenoxy)acetyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8810901
N-(2-chloro-4,6-dimethylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178203
2-(1,3-benzodioxol-5-yloxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9137727
2-(1,3,5-trimethylpyrazol-4-yl)oxy-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 71971323
4-hydroxy-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 79192900

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 78811961) is 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is GQFYGYLLYORARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl5N3O2/c1-5-13(6(2)22(3)21-5)20-7(23)4-24-14-11(18)9(16)8(15)10(17)12(14)19/h4H2,1-3H3,(H,20,23).
What are the key properties of 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 431.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentachlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 78811961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).