(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one

C11H8Cl2N2O — CID 6049349

IUPAC(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b9-4+
InChIKeyWPSBOEIHJMVOHH-RUDMXATFSA-N
MW255.10 g/mol
LogP2.88
Rot. Bonds1

About (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one

(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 6049349) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID6049349
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b9-4+
InChIKeyWPSBOEIHJMVOHH-RUDMXATFSA-N
XLogP2.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
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)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one (CID 6049349) is (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is WPSBOEIHJMVOHH-RUDMXATFSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c1-6-9(11(16)15-14-6)4-7-2-3-8(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b9-4+.
What are the key properties of (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 255.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 6049349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).