(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

C19H14ClF3N2O3 — CID 1007614

IUPAC(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OC
InChIInChI=1S/C19H14ClF3N2O3/c1-27-15-8-3-11(10-16(15)28-2)9-14-17(19(21,22)23)24-25(18(14)26)13-6-4-12(20)5-7-13/h3-10H,1-2H3/b14-9+
InChIKeyAMFQIALECOUHGP-NTEUORMPSA-N
MW410.78 g/mol
LogP4.71
Rot. Bonds4

About (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one

(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 1007614) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID1007614
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OC
InChIInChI=1S/C19H14ClF3N2O3/c1-27-15-8-3-11(10-16(15)28-2)9-14-17(19(21,22)23)24-25(18(14)26)13-6-4-12(20)5-7-13/h3-10H,1-2H3/b14-9+
InChIKeyAMFQIALECOUHGP-NTEUORMPSA-N
XLogP4.71
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 1007614) is (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OC.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is AMFQIALECOUHGP-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c1-27-15-8-3-11(10-16(15)28-2)9-14-17(19(21,22)23)24-25(18(14)26)13-6-4-12(20)5-7-13/h3-10H,1-2H3/b14-9+.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one?
(4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 410.78 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 1007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).