1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

C13H13ClN2O — CID 43797974

IUPAC1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8H2,1-2H3
InChIKeyLYTNPECXSWMPRD-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.04
Rot. Bonds3

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

1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 43797974) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID43797974
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H13ClN2O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8H2,1-2H3
InChIKeyLYTNPECXSWMPRD-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 43797974) is 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is LYTNPECXSWMPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-6-10(2)16(15-9)8-13(17)11-4-3-5-12(14)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 248.71 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 43797974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).