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

C22H22Cl2N4O — CID 44517773

IUPAC(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H22Cl2N4O/c1-15-20(22(29)28(25-15)19-9-7-18(24)8-10-19)21(16-3-5-17(23)6-4-16)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3/b21-20-
InChIKeyITSGOBNGELNNFG-MRCUWXFGSA-N
MW429.35 g/mol
LogP4.37
Rot. Bonds3

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

(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one (PubChem CID 44517773) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one
PubChem CID44517773
Molecular FormulaC22H22Cl2N4O
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H22Cl2N4O/c1-15-20(22(29)28(25-15)19-9-7-18(24)8-10-19)21(16-3-5-17(23)6-4-16)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3/b21-20-
InChIKeyITSGOBNGELNNFG-MRCUWXFGSA-N
XLogP4.37
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.37
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)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one (CID 44517773) is (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is ITSGOBNGELNNFG-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H22Cl2N4O/c1-15-20(22(29)28(25-15)19-9-7-18(24)8-10-19)21(16-3-5-17(23)6-4-16)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3/b21-20-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 429.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-[(4-chlorophenyl)-(4-methylpiperazin-1-yl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 44517773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).