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

C6H7F3N2O — CID 51064035

IUPAC2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCCN1N=C(C(F)(F)F)CC1=O
InChIInChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3
InChIKeyNESMTDYSHSBSJX-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.16
Rot. Bonds1

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

2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 51064035) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID51064035
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCCN1N=C(C(F)(F)F)CC1=O
InChIInChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3
InChIKeyNESMTDYSHSBSJX-UHFFFAOYSA-N
XLogP1.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 51064035) is 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one is CCN1N=C(C(F)(F)F)CC1=O.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is NESMTDYSHSBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3.
What are the key properties of 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 180.13 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 51064035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).