Canonical Smiles	C1=CC=C(C=C1)C2=NN=C3C4=CC=CC=C4C(=O)C3=C2
IUPAC Name	3-phenylindeno[1,2-c]pyridazin-5-one
InChIKey	ORLUBUYLVCUFDE-UHFFFAOYSA-N
INCHI	1S/C17H10N2O/c20-17-13-9-5-4-8-12(13)16-14(17)10-15(18-19-16)11-6-2-1-3-7-11/h1-10H
Isomeric SMILES	C1=CC=C(C=C1)C2=NN=C3C4=CC=CC=C4C(=O)C3=C2
PubChem CID	379337
Molecular Weight	258.269

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyridazines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyridazines and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyridazines
Alternative Parents	Aryl ketones Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylpyridazine - Aryl ketone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLB1 Tchem Beta-galactosidase (339 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHN (49357 Activities)

Molecular Weight	258.269 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	258.079 Da
Monoisotopic Mass	258.079 Da
Topological Polar Surface Area	42.900 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	377.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

3-Phenyl-5H-indeno[1,2-c]pyridazin-5-one , CAS No.77152-22-8

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📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

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Advanced Data

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