1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone

C12H11ClN2O — CID 105495560

IUPAC1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyOGPYOPZURKSPOZ-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.94
Rot. Bonds2

About 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone

1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone (PubChem CID 105495560) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
PubChem CID105495560
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3
InChIKeyOGPYOPZURKSPOZ-UHFFFAOYSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone (CID 105495560) is 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone is CC(=O)c1cnn(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone?
The InChIKey is OGPYOPZURKSPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8(16)11-7-14-15(2)12(11)9-3-5-10(13)6-4-9/h3-7H,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone?
1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone has a molecular weight of 234.69 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 105495560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).