(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C22H15F3N2O3 — CID 16754472

IUPAC(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCc1ccc2occ(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C22H15F3N2O3/c1-2-13-8-9-18-16(10-13)19(28)14(12-30-18)11-17-20(22(23,24)25)26-27(21(17)29)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-11-
InChIKeyJHUHSDBOCBWNCD-BOPFTXTBSA-N
MW412.37 g/mol
LogP4.70
Rot. Bonds3

About (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 16754472) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID16754472
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCCc1ccc2occ(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C22H15F3N2O3/c1-2-13-8-9-18-16(10-13)19(28)14(12-30-18)11-17-20(22(23,24)25)26-27(21(17)29)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-11-
InChIKeyJHUHSDBOCBWNCD-BOPFTXTBSA-N
XLogP4.70
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.70
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

(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6040723
(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 11732090
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 86573181
3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 3310804
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 2292454
(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 19580482
4-[(1,3-dimethylpyrazol-4-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 4774654
(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 126039770
(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 52942204

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 16754472) is (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is CCc1ccc2occ(/C=C3\C(=O)N(c4ccccc4)N=C3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is JHUHSDBOCBWNCD-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-2-13-8-9-18-16(10-13)19(28)14(12-30-18)11-17-20(22(23,24)25)26-27(21(17)29)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-11-.
What are the key properties of (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 412.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 16754472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).