ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

C25H19N7O4 — CID 108778941

IUPACethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C25H19N7O4/c1-2-36-25(33)19-15-26-31(23-13-10-16-6-3-4-9-20(16)27-23)24(19)28-22-12-11-21(29-30-22)17-7-5-8-18(14-17)32(34)35/h3-15H,2H2,1H3,(H,28,30)
InChIKeyDGPKONNIYSDORH-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.71
Rot. Bonds7

About ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (PubChem CID 108778941) has the molecular formula C25H19N7O4 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
PubChem CID108778941
Molecular FormulaC25H19N7O4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Nameethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C25H19N7O4/c1-2-36-25(33)19-15-26-31(23-13-10-16-6-3-4-9-20(16)27-23)24(19)28-22-12-11-21(29-30-22)17-7-5-8-18(14-17)32(34)35/h3-15H,2H2,1H3,(H,28,30)
InChIKeyDGPKONNIYSDORH-UHFFFAOYSA-N
XLogP4.71
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108779237
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746956
5-[(6-phenylpyridazin-3-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
CID 108779144
ethyl 5-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746974
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 5-[(5-oxo-5-phenylpentanoyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746971
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769131
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108775297
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779349
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769140

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (CID 108778941) is ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The InChIKey is DGPKONNIYSDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O4/c1-2-36-25(33)19-15-26-31(23-13-10-16-6-3-4-9-20(16)27-23)24(19)28-22-12-11-21(29-30-22)17-7-5-8-18(14-17)32(34)35/h3-15H,2H2,1H3,(H,28,30).
What are the key properties of ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate has a molecular weight of 481.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 108778941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).