1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone

C13H13F3N2O2 — CID 4742946

IUPAC1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)Cc2ccccc2)N1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,17,20H,1,7-8H2
InChIKeyPTNIHJTZKXXWBL-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.73
Rot. Bonds2

About 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone

1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone (PubChem CID 4742946) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
PubChem CID4742946
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
SMILESC=C1CC(O)(C(F)(F)F)N(C(=O)Cc2ccccc2)N1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,17,20H,1,7-8H2
InChIKeyPTNIHJTZKXXWBL-UHFFFAOYSA-N
XLogP1.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-phenylphenyl)methanone
CID 4743410
1-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 4742947
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 94798233
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
1-[3,5-bis(difluoromethyl)-3-hydroxy-1H-pyrazol-2-yl]-2-phenylethanone
CID 4744830
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
(3R,5S)-5-hydroxy-3-methyl-3-phenyl-5-(trifluoromethyl)pyrazolidine-1-carboxamide
CID 26469778

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone (CID 4742946) is 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone is C=C1CC(O)(C(F)(F)F)N(C(=O)Cc2ccccc2)N1.
What is the InChIKey of 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone?
The InChIKey is PTNIHJTZKXXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,17,20H,1,7-8H2.
What are the key properties of 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone?
1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone has a molecular weight of 286.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4742946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).