2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide

C13H14BrN3O2 — CID 4089265

IUPAC2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide
SMILESCn1ccc(CNC(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2/c1-17-7-6-11(16-17)8-15-13(18)9-19-12-4-2-10(14)3-5-12/h2-7H,8-9H2,1H3,(H,15,18)
InChIKeyZNWAUDLRAZJMAK-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.88
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide

2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide (PubChem CID 4089265) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide
PubChem CID4089265
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide
SMILESCn1ccc(CNC(=O)COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2/c1-17-7-6-11(16-17)8-15-13(18)9-19-12-4-2-10(14)3-5-12/h2-7H,8-9H2,1H3,(H,15,18)
InChIKeyZNWAUDLRAZJMAK-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide (CID 4089265) is 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide is Cn1ccc(CNC(=O)COc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide?
The InChIKey is ZNWAUDLRAZJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-17-7-6-11(16-17)8-15-13(18)9-19-12-4-2-10(14)3-5-12/h2-7H,8-9H2,1H3,(H,15,18).
What are the key properties of 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide?
2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide has a molecular weight of 324.18 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(1-methylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 4089265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).