(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

C19H15Cl3N2O2 — CID 27046527

IUPAC(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCOc1cc(C)ccc1/C=C1\C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C
InChIInChI=1S/C19H15Cl3N2O2/c1-10-4-5-12(17(6-10)26-3)7-14-11(2)23-24(19(14)25)18-15(21)8-13(20)9-16(18)22/h4-9H,1-3H3/b14-7-
InChIKeyQIRZNORPPSLGLL-AUWJEWJLSA-N
MW409.70 g/mol
LogP5.77
Rot. Bonds3

About (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one

(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (PubChem CID 27046527) has the molecular formula C19H15Cl3N2O2 and a molecular weight of 409.70 g/mol. Its IUPAC name is (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
PubChem CID27046527
Molecular FormulaC19H15Cl3N2O2
Molecular Weight409.70 g/mol
Exact Mass408.02
IUPAC Name(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one
SMILESCOc1cc(C)ccc1/C=C1\C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C
InChIInChI=1S/C19H15Cl3N2O2/c1-10-4-5-12(17(6-10)26-3)7-14-11(2)23-24(19(14)25)18-15(21)8-13(20)9-16(18)22/h4-9H,1-3H3/b14-7-
InChIKeyQIRZNORPPSLGLL-AUWJEWJLSA-N
XLogP5.77
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
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 (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one (CID 27046527) is (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is COc1cc(C)ccc1/C=C1\C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C.
What is the InChIKey of (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
The InChIKey is QIRZNORPPSLGLL-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H15Cl3N2O2/c1-10-4-5-12(17(6-10)26-3)7-14-11(2)23-24(19(14)25)18-15(21)8-13(20)9-16(18)22/h4-9H,1-3H3/b14-7-.
What are the key properties of (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one?
(4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one has a molecular weight of 409.70 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-methoxy-4-methylphenyl)methylidene]-5-methyl-2-(2,4,6-trichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 27046527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).