4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C17H11F3N2O2 — CID 4160257

IUPAC4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1C(=Cc2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(10-11-6-8-13(23)9-7-11)16(24)22(21-15)12-4-2-1-3-5-12/h1-10,23H
InChIKeyFXSOBFANLOWZNC-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.74
Rot. Bonds2

About 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 4160257) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID4160257
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1C(=Cc2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(10-11-6-8-13(23)9-7-11)16(24)22(21-15)12-4-2-1-3-5-12/h1-10,23H
InChIKeyFXSOBFANLOWZNC-UHFFFAOYSA-N
XLogP3.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 4160257) is 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is O=C1C(=Cc2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is FXSOBFANLOWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(10-11-6-8-13(23)9-7-11)16(24)22(21-15)12-4-2-1-3-5-12/h1-10,23H.
What are the key properties of 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 332.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 4160257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).