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

C8H11F3N2O — CID 130663961

IUPAC4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(CC(F)(F)F)c1=O
InChIInChI=1S/C8H11F3N2O/c1-3-6-5(2)12-13(7(6)14)4-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyJSFYPDNEUJQYCH-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.61
Rot. Bonds2

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

4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 130663961) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID130663961
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(CC(F)(F)F)c1=O
InChIInChI=1S/C8H11F3N2O/c1-3-6-5(2)12-13(7(6)14)4-8(9,10)11/h12H,3-4H2,1-2H3
InChIKeyJSFYPDNEUJQYCH-UHFFFAOYSA-N
XLogP1.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 130663961) is 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is CCc1c(C)[nH]n(CC(F)(F)F)c1=O.
What is the InChIKey of 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is JSFYPDNEUJQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-3-6-5(2)12-13(7(6)14)4-8(9,10)11/h12H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 130663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).