2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one

C13H16N2O — CID 66022107

IUPAC2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(-c2cc(C)cc(C)c2)[nH]1
InChIInChI=1S/C13H16N2O/c1-4-11-8-13(16)15(14-11)12-6-9(2)5-10(3)7-12/h5-8,14H,4H2,1-3H3
InChIKeyHBQJHIHFVIDBRT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.34
Rot. Bonds2

About 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one

2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one (PubChem CID 66022107) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one
PubChem CID66022107
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one
SMILESCCc1cc(=O)n(-c2cc(C)cc(C)c2)[nH]1
InChIInChI=1S/C13H16N2O/c1-4-11-8-13(16)15(14-11)12-6-9(2)5-10(3)7-12/h5-8,14H,4H2,1-3H3
InChIKeyHBQJHIHFVIDBRT-UHFFFAOYSA-N
XLogP2.34
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one (CID 66022107) is 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one is CCc1cc(=O)n(-c2cc(C)cc(C)c2)[nH]1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one?
The InChIKey is HBQJHIHFVIDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-11-8-13(16)15(14-11)12-6-9(2)5-10(3)7-12/h5-8,14H,4H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one?
2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).