(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C14H8Br2N4O2 — CID 135444712

IUPAC(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H8Br2N4O2/c15-9-4-7(5-10(16)13(9)21)3-8-12(19-20-14(8)22)11-6-17-1-2-18-11/h1-6,21H,(H,20,22)/b8-3-
InChIKeyFYWPTZQFJKTGTF-BAQGIRSFSA-N
MW424.05 g/mol
LogP2.62
Rot. Bonds2

About (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135444712) has the molecular formula C14H8Br2N4O2 and a molecular weight of 424.05 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID135444712
Molecular FormulaC14H8Br2N4O2
Molecular Weight424.05 g/mol
Exact Mass421.90
IUPAC Name(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H8Br2N4O2/c15-9-4-7(5-10(16)13(9)21)3-8-12(19-20-14(8)22)11-6-17-1-2-18-11/h1-6,21H,(H,20,22)/b8-3-
InChIKeyFYWPTZQFJKTGTF-BAQGIRSFSA-N
XLogP2.62
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.05
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135444712) is (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is O=C1NN=C(c2cnccn2)/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is FYWPTZQFJKTGTF-BAQGIRSFSA-N. The full InChI is InChI=1S/C14H8Br2N4O2/c15-9-4-7(5-10(16)13(9)21)3-8-12(19-20-14(8)22)11-6-17-1-2-18-11/h1-6,21H,(H,20,22)/b8-3-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 424.05 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135444712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).