(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one

C21H22N4O — CID 3038285

IUPAC(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCN1CCN(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c1-23-12-14-24(15-13-23)16-19-20(17-8-4-2-5-9-17)22-25(21(19)26)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/b19-16-
InChIKeyATNGADDISFCROL-MNDPQUGUSA-N
MW346.43 g/mol
LogP2.57
Rot. Bonds3

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

(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 3038285) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID3038285
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCN1CCN(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c1-23-12-14-24(15-13-23)16-19-20(17-8-4-2-5-9-17)22-25(21(19)26)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/b19-16-
InChIKeyATNGADDISFCROL-MNDPQUGUSA-N
XLogP2.57
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.57
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-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one (CID 3038285) is (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one is CN1CCN(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)CC1.
What is the InChIKey of (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is ATNGADDISFCROL-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H22N4O/c1-23-12-14-24(15-13-23)16-19-20(17-8-4-2-5-9-17)22-25(21(19)26)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/b19-16-.
What are the key properties of (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 346.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 3038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).