(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one

C25H16Cl2F4N2O3 — CID 52942080

IUPAC(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H16Cl2F4N2O3/c1-35-21-7-4-15(9-22(21)36-13-14-2-5-18(28)6-3-14)8-20-23(25(29,30)31)32-33(24(20)34)19-11-16(26)10-17(27)12-19/h2-12H,13H2,1H3/b20-8-
InChIKeySBTNEORCINBHSE-ZBKNUEDVSA-N
MW539.31 g/mol
LogP7.07
Rot. Bonds6

About (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one

(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 52942080) has the molecular formula C25H16Cl2F4N2O3 and a molecular weight of 539.31 g/mol. Its IUPAC name is (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID52942080
Molecular FormulaC25H16Cl2F4N2O3
Molecular Weight539.31 g/mol
Exact Mass538.05
IUPAC Name(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H16Cl2F4N2O3/c1-35-21-7-4-15(9-22(21)36-13-14-2-5-18(28)6-3-14)8-20-23(25(29,30)31)32-33(24(20)34)19-11-16(26)10-17(27)12-19/h2-12H,13H2,1H3/b20-8-
InChIKeySBTNEORCINBHSE-ZBKNUEDVSA-N
XLogP7.07
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.31
LogP ≤ 57.07
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'}

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Related Compounds

4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
(4E)-1-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1007293
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126099337
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 2920404
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
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
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 52942080) is (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1.
What is the InChIKey of (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is SBTNEORCINBHSE-ZBKNUEDVSA-N. The full InChI is InChI=1S/C25H16Cl2F4N2O3/c1-35-21-7-4-15(9-22(21)36-13-14-2-5-18(28)6-3-14)8-20-23(25(29,30)31)32-33(24(20)34)19-11-16(26)10-17(27)12-19/h2-12H,13H2,1H3/b20-8-.
What are the key properties of (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one?
(4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 539.31 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,5-dichlorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 52942080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).