(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one

C22H21Cl2N3O — CID 45272703

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C22H21Cl2N3O/c1-15-20(22(28)27(25-15)19-11-9-18(24)10-12-19)21(26-13-3-2-4-14-26)16-5-7-17(23)8-6-16/h5-12H,2-4,13-14H2,1H3/b21-20-
InChIKeyOIJZWUJYVRWMFA-MRCUWXFGSA-N
MW414.34 g/mol
LogP5.61
Rot. Bonds3

About (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one

(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one (PubChem CID 45272703) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one
PubChem CID45272703
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C22H21Cl2N3O/c1-15-20(22(28)27(25-15)19-11-9-18(24)10-12-19)21(26-13-3-2-4-14-26)16-5-7-17(23)8-6-16/h5-12H,2-4,13-14H2,1H3/b21-20-
InChIKeyOIJZWUJYVRWMFA-MRCUWXFGSA-N
XLogP5.61
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.61
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)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one (CID 45272703) is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one?
The InChIKey is OIJZWUJYVRWMFA-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-15-20(22(28)27(25-15)19-11-9-18(24)10-12-19)21(26-13-3-2-4-14-26)16-5-7-17(23)8-6-16/h5-12H,2-4,13-14H2,1H3/b21-20-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one has a molecular weight of 414.34 g/mol, XLogP of 5.61, 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)-piperidin-1-ylmethylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 45272703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).