4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C11H8F3N3O3 — CID 63742736

IUPAC4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c1-6-9(11(12,13)14)15-16(10(6)18)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3
InChIKeyFWHTZGQCCBRMGG-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.50
Rot. Bonds2

About 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 63742736) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID63742736
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c1-6-9(11(12,13)14)15-16(10(6)18)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3
InChIKeyFWHTZGQCCBRMGG-UHFFFAOYSA-N
XLogP2.50
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7201535
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
CID 53375340
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381068
5-methyl-4,4-dinitro-2-(4-nitrophenyl)pyrazol-3-one
CID 15863706
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 93046484
4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 53263019
3-methyl-1-(4-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydroindole
CID 25188824
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693
5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80540903
(4R)-4-(N-cyclohexyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11894444

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 63742736) is 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is CC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C(F)(F)F.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is FWHTZGQCCBRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-6-9(11(12,13)14)15-16(10(6)18)7-2-4-8(5-3-7)17(19)20/h2-6H,1H3.
What are the key properties of 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 63742736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).