2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H13F3N2O — CID 66020242

IUPAC2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-n2[nH]c(C(F)(F)F)c(C)c2=O)c1
InChIInChI=1S/C13H13F3N2O/c1-7-4-5-8(2)10(6-7)18-12(19)9(3)11(17-18)13(14,15)16/h4-6,17H,1-3H3
InChIKeyXYSDSPXMABJJHQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.11
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020242) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66020242
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-n2[nH]c(C(F)(F)F)c(C)c2=O)c1
InChIInChI=1S/C13H13F3N2O/c1-7-4-5-8(2)10(6-7)18-12(19)9(3)11(17-18)13(14,15)16/h4-6,17H,1-3H3
InChIKeyXYSDSPXMABJJHQ-UHFFFAOYSA-N
XLogP3.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66020242) is 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc(C)c(-n2[nH]c(C(F)(F)F)c(C)c2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is XYSDSPXMABJJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-7-4-5-8(2)10(6-7)18-12(19)9(3)11(17-18)13(14,15)16/h4-6,17H,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 270.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).