4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C16H12ClN5O — CID 152771258

IUPAC4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)C1=Cc1cc2c([nH]1)CCC=C2Cl
InChIInChI=1S/C16H12ClN5O/c17-12-2-1-3-13-10(12)6-9(20-13)7-11-15(21-22-16(11)23)14-8-18-4-5-19-14/h2,4-8,20H,1,3H2,(H,22,23)
InChIKeyWALHWCGWKDHAKN-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.25
Rot. Bonds2

About 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152771258) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152771258
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2cnccn2)C1=Cc1cc2c([nH]1)CCC=C2Cl
InChIInChI=1S/C16H12ClN5O/c17-12-2-1-3-13-10(12)6-9(20-13)7-11-15(21-22-16(11)23)14-8-18-4-5-19-14/h2,4-8,20H,1,3H2,(H,22,23)
InChIKeyWALHWCGWKDHAKN-UHFFFAOYSA-N
XLogP2.25
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.25
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 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152771258) is 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is O=C1NN=C(c2cnccn2)C1=Cc1cc2c([nH]1)CCC=C2Cl.
What is the InChIKey of 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is WALHWCGWKDHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-12-2-1-3-13-10(12)6-9(20-13)7-11-15(21-22-16(11)23)14-8-18-4-5-19-14/h2,4-8,20H,1,3H2,(H,22,23).
What are the key properties of 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 325.76 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152771258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).