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

C12H9F3N2O2 — CID 781778

IUPAC5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,16H,1H3
InChIKeyXJJDGTPFEFAAMV-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.22
Rot. Bonds2

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

5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (PubChem CID 781778) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
PubChem CID781778
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,16H,1H3
InChIKeyXJJDGTPFEFAAMV-UHFFFAOYSA-N
XLogP2.22
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335
3-tert-butyl-1-phenyl-1H-pyrazol-5-ol
CID 849362
5-methyl-3-oxo-N,2-diphenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 2384714
methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
CID 715399
2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol
CID 892717
5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 687977
2-(2-Fluorophenyl)-4,5-dimethyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49837573
3-hydroxy-4-methyl-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 617753
1,2-Dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 604673
1-Phenylpyrazolidine-3,5-dione
CID 268117
1-(3-Fluorophenyl)pyrazolidine-3,5-dione
CID 16195226
Propanamide, N-[1,1-di(trifluoromethyl)-1-(5-hydroxy-3-methyl-1-phenyl-4-pyrazolyl)methyl]-
CID 546024

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (CID 781778) is 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The InChIKey is XJJDGTPFEFAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,16H,1H3.
What are the key properties of 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one has a molecular weight of 270.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is sourced from PubChem (CID 781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).