(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one

C28H28N4O — CID 10646595

IUPAC(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C28H28N4O/c1-21-11-9-10-16-25(21)30-17-19-31(20-18-30)27(23-12-5-3-6-13-23)26-22(2)29-32(28(26)33)24-14-7-4-8-15-24/h3-16H,17-20H2,1-2H3/b27-26-
InChIKeyBZKVKMVLJFZIQQ-RQZHXJHFSA-N
MW436.56 g/mol
LogP4.95
Rot. Bonds4

About (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one

(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one (PubChem CID 10646595) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one
PubChem CID10646595
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C28H28N4O/c1-21-11-9-10-16-25(21)30-17-19-31(20-18-30)27(23-12-5-3-6-13-23)26-22(2)29-32(28(26)33)24-14-7-4-8-15-24/h3-16H,17-20H2,1-2H3/b27-26-
InChIKeyBZKVKMVLJFZIQQ-RQZHXJHFSA-N
XLogP4.95
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.95
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)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one (CID 10646595) is (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one?
The InChIKey is BZKVKMVLJFZIQQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H28N4O/c1-21-11-9-10-16-25(21)30-17-19-31(20-18-30)27(23-12-5-3-6-13-23)26-22(2)29-32(28(26)33)24-14-7-4-8-15-24/h3-16H,17-20H2,1-2H3/b27-26-.
What are the key properties of (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one?
(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one has a molecular weight of 436.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 10646595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).