(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one

C19H16Cl2N2O — CID 21214116

IUPAC(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCc1ccc(/C=C2/C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc1
InChIInChI=1S/C19H16Cl2N2O/c1-3-13-4-6-14(7-5-13)8-18-12(2)22-23(19(18)24)17-10-15(20)9-16(21)11-17/h4-11H,3H2,1-2H3/b18-8+
InChIKeyATEKUZUPMPBGMV-QGMBQPNBSA-N
MW359.26 g/mol
LogP5.36
Rot. Bonds3

About (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one

(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 21214116) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID21214116
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one
SMILESCCc1ccc(/C=C2/C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc1
InChIInChI=1S/C19H16Cl2N2O/c1-3-13-4-6-14(7-5-13)8-18-12(2)22-23(19(18)24)17-10-15(20)9-16(21)11-17/h4-11H,3H2,1-2H3/b18-8+
InChIKeyATEKUZUPMPBGMV-QGMBQPNBSA-N
XLogP5.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one (CID 21214116) is (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one is CCc1ccc(/C=C2/C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc1.
What is the InChIKey of (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is ATEKUZUPMPBGMV-QGMBQPNBSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c1-3-13-4-6-14(7-5-13)8-18-12(2)22-23(19(18)24)17-10-15(20)9-16(21)11-17/h4-11H,3H2,1-2H3/b18-8+.
What are the key properties of (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one?
(4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 359.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 21214116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).