(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C12H8ClN5O — CID 135724328

IUPAC(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)/C1=C\c1ccc(Cl)[nH]1
InChIInChI=1S/C12H8ClN5O/c13-10-2-1-7(16-10)5-8-11(17-18-12(8)19)9-6-14-3-4-15-9/h1-6,16H,(H,18,19)/b8-5+
InChIKeyWPXVJBATMOIOSF-VMPITWQZSA-N
MW273.68 g/mol
LogP1.38
Rot. Bonds2

About (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135724328) has the molecular formula C12H8ClN5O and a molecular weight of 273.68 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID135724328
Molecular FormulaC12H8ClN5O
Molecular Weight273.68 g/mol
Exact Mass273.04
IUPAC Name(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)/C1=C\c1ccc(Cl)[nH]1
InChIInChI=1S/C12H8ClN5O/c13-10-2-1-7(16-10)5-8-11(17-18-12(8)19)9-6-14-3-4-15-9/h1-6,16H,(H,18,19)/b8-5+
InChIKeyWPXVJBATMOIOSF-VMPITWQZSA-N
XLogP1.38
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.38
H-Bond Donors ≤ 52
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 (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135724328) is (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is O=C1NN=C(c2cnccn2)/C1=C\c1ccc(Cl)[nH]1.
What is the InChIKey of (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is WPXVJBATMOIOSF-VMPITWQZSA-N. The full InChI is InChI=1S/C12H8ClN5O/c13-10-2-1-7(16-10)5-8-11(17-18-12(8)19)9-6-14-3-4-15-9/h1-6,16H,(H,18,19)/b8-5+.
What are the key properties of (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 273.68 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).