2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C14H15BrN2O2 — CID 730003

IUPAC2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-9-4-5-13(12(15)6-9)19-8-14(18)17-11(3)7-10(2)16-17/h4-7H,8H2,1-3H3
InChIKeyFIWKTLUWUAWDED-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.29
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 730003) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID730003
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1
InChIInChI=1S/C14H15BrN2O2/c1-9-4-5-13(12(15)6-9)19-8-14(18)17-11(3)7-10(2)16-17/h4-7H,8H2,1-3H3
InChIKeyFIWKTLUWUAWDED-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 730003) is 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1ccc(OCC(=O)n2nc(C)cc2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is FIWKTLUWUAWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-4-5-13(12(15)6-9)19-8-14(18)17-11(3)7-10(2)16-17/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 323.19 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).