4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one

C19H17ClN2O — CID 2799673

IUPAC4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-2-6-18-17(13-14-9-11-15(20)12-10-14)19(23)22(21-18)16-7-4-3-5-8-16/h3-5,7-13H,2,6H2,1H3
InChIKeyIXIKOFRNEGVHAQ-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.93
Rot. Bonds4

About 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one

4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one (PubChem CID 2799673) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
PubChem CID2799673
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-2-6-18-17(13-14-9-11-15(20)12-10-14)19(23)22(21-18)16-7-4-3-5-8-16/h3-5,7-13H,2,6H2,1H3
InChIKeyIXIKOFRNEGVHAQ-UHFFFAOYSA-N
XLogP4.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.93
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 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one (CID 2799673) is 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one is CCCC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one?
The InChIKey is IXIKOFRNEGVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-2-6-18-17(13-14-9-11-15(20)12-10-14)19(23)22(21-18)16-7-4-3-5-8-16/h3-5,7-13H,2,6H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one?
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one has a molecular weight of 324.81 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one is sourced from PubChem (CID 2799673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).