2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C13H13Cl2N3O2 — CID 896850

IUPAC2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-18-7-9(6-17-18)5-16-13(19)8-20-12-3-2-10(14)4-11(12)15/h2-4,6-7H,5,8H2,1H3,(H,16,19)
InChIKeyFHWHYISZTHHTHA-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.42
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 896850) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID896850
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-18-7-9(6-17-18)5-16-13(19)8-20-12-3-2-10(14)4-11(12)15/h2-4,6-7H,5,8H2,1H3,(H,16,19)
InChIKeyFHWHYISZTHHTHA-UHFFFAOYSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 896850) is 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is FHWHYISZTHHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-18-7-9(6-17-18)5-16-13(19)8-20-12-3-2-10(14)4-11(12)15/h2-4,6-7H,5,8H2,1H3,(H,16,19).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 314.17 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 896850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).