(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C22H23ClN4O — CID 45268453

IUPAC(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H23ClN4O/c1-16-20(22(28)27(24-16)19-6-4-3-5-7-19)21(17-8-10-18(23)11-9-17)26-14-12-25(2)13-15-26/h3-11H,12-15H2,1-2H3/b21-20-
InChIKeyUKFSLJGNYHYSDG-MRCUWXFGSA-N
MW394.91 g/mol
LogP3.72
Rot. Bonds3

About (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 45268453) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID45268453
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H23ClN4O/c1-16-20(22(28)27(24-16)19-6-4-3-5-7-19)21(17-8-10-18(23)11-9-17)26-14-12-25(2)13-15-26/h3-11H,12-15H2,1-2H3/b21-20-
InChIKeyUKFSLJGNYHYSDG-MRCUWXFGSA-N
XLogP3.72
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 45268453) is (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UKFSLJGNYHYSDG-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16-20(22(28)27(24-16)19-6-4-3-5-7-19)21(17-8-10-18(23)11-9-17)26-14-12-25(2)13-15-26/h3-11H,12-15H2,1-2H3/b21-20-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 394.91 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 45268453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).