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

C17H11Cl2FN2O — CID 78464044

IUPAC2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C17H11Cl2FN2O/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-14(18)15(19)9-12/h2-9H,1H3
InChIKeyNUDZHXCEETVVKU-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.94
Rot. Bonds2

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

2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one (PubChem CID 78464044) has the molecular formula C17H11Cl2FN2O and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
PubChem CID78464044
Molecular FormulaC17H11Cl2FN2O
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccccc1F
InChIInChI=1S/C17H11Cl2FN2O/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-14(18)15(19)9-12/h2-9H,1H3
InChIKeyNUDZHXCEETVVKU-UHFFFAOYSA-N
XLogP4.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.94
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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Related Compounds

2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7219101
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
CID 7827599
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 5295778

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one (CID 78464044) is 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccccc1F.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is NUDZHXCEETVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-14(18)15(19)9-12/h2-9H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one?
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 349.19 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 78464044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).