1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone

C14H16N2O — CID 43381602

IUPAC1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C14H16N2O/c1-9-5-6-14(10(2)7-9)16-11(3)13(8-15-16)12(4)17/h5-8H,1-4H3
InChIKeyNSOANUKADBSQGX-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.00
Rot. Bonds2

About 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone

1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone (PubChem CID 43381602) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
PubChem CID43381602
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C14H16N2O/c1-9-5-6-14(10(2)7-9)16-11(3)13(8-15-16)12(4)17/h5-8H,1-4H3
InChIKeyNSOANUKADBSQGX-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone (CID 43381602) is 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2ccc(C)cc2C)c1C.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone?
The InChIKey is NSOANUKADBSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-5-6-14(10(2)7-9)16-11(3)13(8-15-16)12(4)17/h5-8H,1-4H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone?
1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 43381602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).