2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

C22H16ClF3N2O3 — CID 2920404

IUPAC2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESC#CCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OCC
InChIInChI=1S/C22H16ClF3N2O3/c1-3-11-31-18-10-5-14(13-19(18)30-4-2)12-17-20(22(24,25)26)27-28(21(17)29)16-8-6-15(23)7-9-16/h1,5-10,12-13H,4,11H2,2H3
InChIKeyHJULPJCFRCYCER-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.10
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 2920404) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID2920404
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESC#CCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OCC
InChIInChI=1S/C22H16ClF3N2O3/c1-3-11-31-18-10-5-14(13-19(18)30-4-2)12-17-20(22(24,25)26)27-28(21(17)29)16-8-6-15(23)7-9-16/h1,5-10,12-13H,4,11H2,2H3
InChIKeyHJULPJCFRCYCER-UHFFFAOYSA-N
XLogP5.10
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2901154
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 52942080
2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19580237
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
ethyl 4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 135601228
ethyl 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 4260772
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1327439

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 2920404) is 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is C#CCOc1ccc(C=C2C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OCC.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is HJULPJCFRCYCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-3-11-31-18-10-5-14(13-19(18)30-4-2)12-17-20(22(24,25)26)27-28(21(17)29)16-8-6-15(23)7-9-16/h1,5-10,12-13H,4,11H2,2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 448.83 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 2920404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).