3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one

C12H11F3N2O2 — CID 135064098

IUPAC3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one
SMILESCc1c(C(O)C(F)(F)F)c(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C12H11F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)16-17(7)8-5-3-2-4-6-8/h2-6,10,18H,1H3,(H,16,19)
InChIKeyBWFMJFUPIRJINF-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.07
Rot. Bonds2

About 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one

3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one (PubChem CID 135064098) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one
PubChem CID135064098
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one
SMILESCc1c(C(O)C(F)(F)F)c(=O)[nH]n1-c1ccccc1
InChIInChI=1S/C12H11F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)16-17(7)8-5-3-2-4-6-8/h2-6,10,18H,1H3,(H,16,19)
InChIKeyBWFMJFUPIRJINF-UHFFFAOYSA-N
XLogP2.07
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-phenyl-1H-pyrazol-5-one
CID 95170126
4-(dimethylamino)-3-methyl-2-phenyl-1H-pyrazol-5-one
CID 18342069
4,5-dimethyl-2-phenyl-1H-pyridazine-3,6-dione
CID 59448125
5-methyl-1-phenyl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-4-one
CID 89476000
3-methyl-5-oxo-N,2-diphenyl-1H-pyrazole-4-carboxamide
CID 95169945
4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 91578683
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
3-(4-methylphenyl)-2,4-diphenyl-1H-pyrazol-5-one
CID 11034751
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
6-methyl-1-phenyl-2H-indazol-3-one
CID 135011697
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one (CID 135064098) is 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one is Cc1c(C(O)C(F)(F)F)c(=O)[nH]n1-c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one?
The InChIKey is BWFMJFUPIRJINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)16-17(7)8-5-3-2-4-6-8/h2-6,10,18H,1H3,(H,16,19).
What are the key properties of 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one?
3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one has a molecular weight of 272.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 135064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).