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

C7H9F3N2O — CID 174406427

IUPAC5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(C(F)(F)F)c(=O)c1C
InChIInChI=1S/C7H9F3N2O/c1-3-5-4(2)6(13)12(11-5)7(8,9)10/h11H,3H2,1-2H3
InChIKeyOBNSJYJKIJJXCH-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.52
Rot. Bonds1

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

5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 174406427) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID174406427
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCc1[nH]n(C(F)(F)F)c(=O)c1C
InChIInChI=1S/C7H9F3N2O/c1-3-5-4(2)6(13)12(11-5)7(8,9)10/h11H,3H2,1-2H3
InChIKeyOBNSJYJKIJJXCH-UHFFFAOYSA-N
XLogP1.52
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (CID 174406427) is 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is CCc1[nH]n(C(F)(F)F)c(=O)c1C.
What is the InChIKey of 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OBNSJYJKIJJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-3-5-4(2)6(13)12(11-5)7(8,9)10/h11H,3H2,1-2H3.
What are the key properties of 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 194.16 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 174406427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).