3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile

C17H13N5O — CID 11587541

IUPAC3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(N)cc2)c(-c2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C17H13N5O/c18-9-14-15(10-1-5-12(19)6-2-10)16(21-22-17(14)23)11-3-7-13(20)8-4-11/h1-8H,19-20H2,(H,22,23)
InChIKeyBLQXUDYSNPIOLJ-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.14
Rot. Bonds2

About 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile

3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 11587541) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID11587541
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(N)cc2)c(-c2ccc(N)cc2)n[nH]c1=O
InChIInChI=1S/C17H13N5O/c18-9-14-15(10-1-5-12(19)6-2-10)16(21-22-17(14)23)11-3-7-13(20)8-4-11/h1-8H,19-20H2,(H,22,23)
InChIKeyBLQXUDYSNPIOLJ-UHFFFAOYSA-N
XLogP2.14
TPSA121.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(furan-2-yl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 10106289
2-amino-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393028
3-(4-aminophenyl)-5-chloro-1,2-thiazole-4-carbonitrile
CID 86689236
2-amino-4-[4-(3,4-dichlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395599
2-amino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394588
5-methyl-3,4-diphenyl-1H-pyridazin-6-one
CID 13078220
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
4-amino-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 143216798
3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonitrile;hydrochloride
CID 66980847
3,6-diamino-4-[4-(3,6-diamino-5-cyano-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 162650950
2-amino-4-[4-(2-hydroxyethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394289
5-amino-3-(4-aminoanilino)-1H-pyrazole-4-carbonitrile
CID 11401621

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile (CID 11587541) is 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile is N#Cc1c(-c2ccc(N)cc2)c(-c2ccc(N)cc2)n[nH]c1=O.
What is the InChIKey of 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is BLQXUDYSNPIOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c18-9-14-15(10-1-5-12(19)6-2-10)16(21-22-17(14)23)11-3-7-13(20)8-4-11/h1-8H,19-20H2,(H,22,23).
What are the key properties of 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile?
3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 303.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-aminophenyl)-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 11587541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).