1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile

C24H16N8O2 — CID 108779237

IUPAC1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
SMILESCc1cc(-n2ncc(C#N)c2Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)nc2ccccc12
InChIInChI=1S/C24H16N8O2/c1-15-11-23(27-21-8-3-2-7-19(15)21)31-24(17(13-25)14-26-31)28-22-10-9-20(29-30-22)16-5-4-6-18(12-16)32(33)34/h2-12,14H,1H3,(H,28,30)
InChIKeyLBIZOXAWEPWVRJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.71
Rot. Bonds5

About 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile

1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile (PubChem CID 108779237) has the molecular formula C24H16N8O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
PubChem CID108779237
Molecular FormulaC24H16N8O2
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
SMILESCc1cc(-n2ncc(C#N)c2Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)nc2ccccc12
InChIInChI=1S/C24H16N8O2/c1-15-11-23(27-21-8-3-2-7-19(15)21)31-24(17(13-25)14-26-31)28-22-10-9-20(29-30-22)16-5-4-6-18(12-16)32(33)34/h2-12,14H,1H3,(H,28,30)
InChIKeyLBIZOXAWEPWVRJ-UHFFFAOYSA-N
XLogP4.71
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108775297
5-[(6-phenylpyridazin-3-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
CID 108779144
ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108778941
5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779253
1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
CID 108779201
2-(4-bromophenyl)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747436
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
CID 108776482
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747322
5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779236
methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774245
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
CID 108784037
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile (CID 108779237) is 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile is Cc1cc(-n2ncc(C#N)c2Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)nc2ccccc12.
What is the InChIKey of 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The InChIKey is LBIZOXAWEPWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N8O2/c1-15-11-23(27-21-8-3-2-7-19(15)21)31-24(17(13-25)14-26-31)28-22-10-9-20(29-30-22)16-5-4-6-18(12-16)32(33)34/h2-12,14H,1H3,(H,28,30).
What are the key properties of 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile has a molecular weight of 448.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile is sourced from PubChem (CID 108779237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).