2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

C12H8F4N2O2 — CID 177064754

IUPAC2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H8F4N2O2/c1-6-9(10(19)12(14,15)16)11(20)18(17-6)8-4-2-7(13)3-5-8/h2-5,17H,1H3
InChIKeyDZGPHPWLPPSMFO-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.36
Rot. Bonds2

About 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (PubChem CID 177064754) has the molecular formula C12H8F4N2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
PubChem CID177064754
Molecular FormulaC12H8F4N2O2
Molecular Weight288.20 g/mol
Exact Mass288.05
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H8F4N2O2/c1-6-9(10(19)12(14,15)16)11(20)18(17-6)8-4-2-7(13)3-5-8/h2-5,17H,1H3
InChIKeyDZGPHPWLPPSMFO-UHFFFAOYSA-N
XLogP2.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727477
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 58084590
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135624613
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
2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide
CID 137138960

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (CID 177064754) is 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The InChIKey is DZGPHPWLPPSMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2/c1-6-9(10(19)12(14,15)16)11(20)18(17-6)8-4-2-7(13)3-5-8/h2-5,17H,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one has a molecular weight of 288.20 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177064754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).