8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile

C21H14N6O2 — CID 135458218

IUPAC8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2[nH]c(=O)c(C(=O)c3ccccc3)c(N)c2nn1-c1ccccc1
InChIInChI=1S/C21H14N6O2/c22-11-14-17-18(26-27(20(14)24)13-9-5-2-6-10-13)16(23)15(21(29)25-17)19(28)12-7-3-1-4-8-12/h1-10,24H,23H2,(H,25,29)/b24-20+
InChIKeyIJBYLRKIZWJKHW-HIXSDJFHSA-N
MW382.38 g/mol
LogP1.88
Rot. Bonds3

About 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile

8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile (PubChem CID 135458218) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile
PubChem CID135458218
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Name8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c2[nH]c(=O)c(C(=O)c3ccccc3)c(N)c2nn1-c1ccccc1
InChIInChI=1S/C21H14N6O2/c22-11-14-17-18(26-27(20(14)24)13-9-5-2-6-10-13)16(23)15(21(29)25-17)19(28)12-7-3-1-4-8-12/h1-10,24H,23H2,(H,25,29)/b24-20+
InChIKeyIJBYLRKIZWJKHW-HIXSDJFHSA-N
XLogP1.88
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile with MolForge

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Related Compounds

(6-benzoyl-3-imino-2-phenylpyridazin-4-yl)-phenylmethanone
CID 633210
6-benzoyl-2-(2-chlorophenyl)-3-imino-5-methylpyridazine-4-carbonitrile
CID 826700
2-amino-3-benzoyl-5-hydroxy-7-oxo-6H-1,6-naphthyridine-8-carbonitrile
CID 135449644
4-amino-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iminopyridazine-3,5-dicarbonitrile
CID 70677015
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
4-amino-3-benzoyl-1H-quinolin-2-one
CID 11737142
6,8-diamino-3-imino-2-(3-methoxyphenyl)pyrido[3,2-c]pyridazine-4,7-dicarbonitrile
CID 134914275
3-imino-2,5-diphenyl-6-phenyldiazenylpyridazine-4-carbonitrile
CID 134093096
4-amino-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 135854283
10-benzoylanthracene-9-carbonitrile
CID 71356838
3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11661659
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile?
The IUPAC name of 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile (CID 135458218) is 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile.
What is the SMILES notation for 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile?
The canonical SMILES for 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile is [H]/N=c1\c(C#N)c2[nH]c(=O)c(C(=O)c3ccccc3)c(N)c2nn1-c1ccccc1.
What is the InChIKey of 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile?
The InChIKey is IJBYLRKIZWJKHW-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H14N6O2/c22-11-14-17-18(26-27(20(14)24)13-9-5-2-6-10-13)16(23)15(21(29)25-17)19(28)12-7-3-1-4-8-12/h1-10,24H,23H2,(H,25,29)/b24-20+.
What are the key properties of 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile?
8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile has a molecular weight of 382.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-benzoyl-3-imino-6-oxo-2-phenyl-5H-pyrido[3,2-c]pyridazine-4-carbonitrile is sourced from PubChem (CID 135458218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).