1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone

C12H11ClN2O — CID 2763519

IUPAC1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyQUYJIVOXWJTSHH-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.94
Rot. Bonds2

About 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone

1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone (PubChem CID 2763519) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
PubChem CID2763519
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(-c2ccccc2)nn(C)c1Cl
InChIInChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyQUYJIVOXWJTSHH-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-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone (CID 2763519) is 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone is CC(=O)c1c(-c2ccccc2)nn(C)c1Cl.
What is the InChIKey of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone?
The InChIKey is QUYJIVOXWJTSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone?
1-(5-chloro-1-methyl-3-phenylpyrazol-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-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 2763519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).