4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one

C14H18N2O — CID 55120669

IUPAC4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2c(C)cc(C)cc2C)C(=O)C1C
InChIInChI=1S/C14H18N2O/c1-8-6-9(2)13(10(3)7-8)16-14(17)11(4)12(5)15-16/h6-7,11H,1-5H3
InChIKeyJVKAHWIOPRFDRU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.97
Rot. Bonds1

About 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one

4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one (PubChem CID 55120669) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one
PubChem CID55120669
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2c(C)cc(C)cc2C)C(=O)C1C
InChIInChI=1S/C14H18N2O/c1-8-6-9(2)13(10(3)7-8)16-14(17)11(4)12(5)15-16/h6-7,11H,1-5H3
InChIKeyJVKAHWIOPRFDRU-UHFFFAOYSA-N
XLogP2.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one (CID 55120669) is 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one is CC1=NN(c2c(C)cc(C)cc2C)C(=O)C1C.
What is the InChIKey of 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one?
The InChIKey is JVKAHWIOPRFDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-8-6-9(2)13(10(3)7-8)16-14(17)11(4)12(5)15-16/h6-7,11H,1-5H3.
What are the key properties of 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one?
4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,4,6-trimethylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 55120669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).