(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one

C23H23Cl2N3O — CID 45267575

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCC(C)CC1
InChIInChI=1S/C23H23Cl2N3O/c1-15-11-13-27(14-12-15)22(17-3-5-18(24)6-4-17)21-16(2)26-28(23(21)29)20-9-7-19(25)8-10-20/h3-10,15H,11-14H2,1-2H3/b22-21-
InChIKeyJGPYQZHHHUJZCZ-DQRAZIAOSA-N
MW428.36 g/mol
LogP5.86
Rot. Bonds3

About (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one

(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one (PubChem CID 45267575) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one
PubChem CID45267575
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCC(C)CC1
InChIInChI=1S/C23H23Cl2N3O/c1-15-11-13-27(14-12-15)22(17-3-5-18(24)6-4-17)21-16(2)26-28(23(21)29)20-9-7-19(25)8-10-20/h3-10,15H,11-14H2,1-2H3/b22-21-
InChIKeyJGPYQZHHHUJZCZ-DQRAZIAOSA-N
XLogP5.86
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one (CID 45267575) is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCC(C)CC1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is JGPYQZHHHUJZCZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c1-15-11-13-27(14-12-15)22(17-3-5-18(24)6-4-17)21-16(2)26-28(23(21)29)20-9-7-19(25)8-10-20/h3-10,15H,11-14H2,1-2H3/b22-21-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 428.36 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 45267575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).