[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone

C13H13F3N2O2 — CID 4072498

IUPAC[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccccc2)N1
InChIInChI=1S/C13H13F3N2O2/c1-2-10-8-12(20,13(14,15)16)18(17-10)11(19)9-6-4-3-5-7-9/h2-7,17,20H,8H2,1H3
InChIKeyGHTIAOWRFDVQDX-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.19
Rot. Bonds1

About [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone

[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone (PubChem CID 4072498) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone
PubChem CID4072498
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone
SMILESCC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccccc2)N1
InChIInChI=1S/C13H13F3N2O2/c1-2-10-8-12(20,13(14,15)16)18(17-10)11(19)9-6-4-3-5-7-9/h2-7,17,20H,8H2,1H3
InChIKeyGHTIAOWRFDVQDX-UHFFFAOYSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone (CID 4072498) is [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone is CC=C1CC(O)(C(F)(F)F)N(C(=O)c2ccccc2)N1.
What is the InChIKey of [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone?
The InChIKey is GHTIAOWRFDVQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-10-8-12(20,13(14,15)16)18(17-10)11(19)9-6-4-3-5-7-9/h2-7,17,20H,8H2,1H3.
What are the key properties of [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone?
[3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone has a molecular weight of 286.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethylidene-5-hydroxy-5-(trifluoromethyl)pyrazolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 4072498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).