(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one

C11H13F3N2O — CID 59887946

IUPAC(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCC(C)/C=C/C=C1/C(=O)N(C)N=C1C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-7(2)5-4-6-8-9(11(12,13)14)15-16(3)10(8)17/h4-7H,1-3H3/b5-4+,8-6+
InChIKeyVYHHWHLSURTGQF-DVBIZMGNSA-N
MW246.23 g/mol
LogP2.52
Rot. Bonds2

About (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one

(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 59887946) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID59887946
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCC(C)/C=C/C=C1/C(=O)N(C)N=C1C(F)(F)F
InChIInChI=1S/C11H13F3N2O/c1-7(2)5-4-6-8-9(11(12,13)14)15-16(3)10(8)17/h4-7H,1-3H3/b5-4+,8-6+
InChIKeyVYHHWHLSURTGQF-DVBIZMGNSA-N
XLogP2.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dimethyl-6-(trifluoromethyl)pyridazin-3-one;ethane
CID 142521701
2-Methyl-4-propan-2-yl-6-(trifluoromethyl)pyridazin-3-one
CID 170588729
4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 170589116
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
CID 59872787
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 158434743
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one
CID 59872788

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 59887946) is (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one is CC(C)/C=C/C=C1/C(=O)N(C)N=C1C(F)(F)F.
What is the InChIKey of (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is VYHHWHLSURTGQF-DVBIZMGNSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7(2)5-4-6-8-9(11(12,13)14)15-16(3)10(8)17/h4-7H,1-3H3/b5-4+,8-6+.
What are the key properties of (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one?
(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 246.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 59887946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).