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

C17H19ClN4O2 — CID 45270152

IUPAC(4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1
InChIInChI=1S/C17H19ClN4O2/c1-12-16(11-20-7-9-21(10-8-20)13(2)23)17(24)22(19-12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3/b16-11-
InChIKeyDRBGGADULGGSGZ-WJDWOHSUSA-N
MW346.82 g/mol
LogP2.11
Rot. Bonds2

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

(4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one (PubChem CID 45270152) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
PubChem CID45270152
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
SMILESCC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1
InChIInChI=1S/C17H19ClN4O2/c1-12-16(11-20-7-9-21(10-8-20)13(2)23)17(24)22(19-12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3/b16-11-
InChIKeyDRBGGADULGGSGZ-WJDWOHSUSA-N
XLogP2.11
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.11
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-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one (CID 45270152) is (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one is CC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1.
What is the InChIKey of (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
The InChIKey is DRBGGADULGGSGZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-16(11-20-7-9-21(10-8-20)13(2)23)17(24)22(19-12)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3/b16-11-.
What are the key properties of (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one?
(4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one has a molecular weight of 346.82 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-acetylpiperazin-1-yl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 45270152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).