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

C13H13ClN2O2 — CID 785893

IUPAC2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyQTSADQDALOCAJF-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.87
Rot. Bonds3

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

2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 785893) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID785893
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyQTSADQDALOCAJF-UHFFFAOYSA-N
XLogP2.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 785893) is 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is QTSADQDALOCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-7-10(2)16(15-9)13(17)8-18-12-5-3-11(14)4-6-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 264.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 785893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).