4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid

C15H15ClN4O4 — CID 45319538

IUPAC4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
SMILESCC(=O)NCCNc1cnn(-c2ccc(C(=O)O)cc2)c(=O)c1Cl
InChIInChI=1S/C15H15ClN4O4/c1-9(21)17-6-7-18-12-8-19-20(14(22)13(12)16)11-4-2-10(3-5-11)15(23)24/h2-5,8,18H,6-7H2,1H3,(H,17,21)(H,23,24)
InChIKeyPYYGPBOMPSGUQL-UHFFFAOYSA-N
MW350.76 g/mol
LogP1.13
Rot. Bonds6

About 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid

4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid (PubChem CID 45319538) has the molecular formula C15H15ClN4O4 and a molecular weight of 350.76 g/mol. Its IUPAC name is 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
PubChem CID45319538
Molecular FormulaC15H15ClN4O4
Molecular Weight350.76 g/mol
Exact Mass350.08
IUPAC Name4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid
SMILESCC(=O)NCCNc1cnn(-c2ccc(C(=O)O)cc2)c(=O)c1Cl
InChIInChI=1S/C15H15ClN4O4/c1-9(21)17-6-7-18-12-8-19-20(14(22)13(12)16)11-4-2-10(3-5-11)15(23)24/h2-5,8,18H,6-7H2,1H3,(H,17,21)(H,23,24)
InChIKeyPYYGPBOMPSGUQL-UHFFFAOYSA-N
XLogP1.13
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 47020590
N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]ethyl]acetamide
CID 17419898
5-[2-(4-acetylpiperazin-1-yl)ethylamino]-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
CID 60502796
3-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507497
N-[2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]ethyl]acetamide
CID 114433549
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-2-(4-chlorophenyl)-5-(2-cyclopropylethylamino)pyridazin-3-one
CID 133324274
2-chloro-N-[2-[[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]amino]ethyl]benzamide
CID 133283041
2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-N-(cyclopropylmethyl)acetamide
CID 133441864
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
CID 133332334
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
CID 15152626
4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
CID 133366325

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid (CID 45319538) is 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid is CC(=O)NCCNc1cnn(-c2ccc(C(=O)O)cc2)c(=O)c1Cl.
What is the InChIKey of 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid?
The InChIKey is PYYGPBOMPSGUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4/c1-9(21)17-6-7-18-12-8-19-20(14(22)13(12)16)11-4-2-10(3-5-11)15(23)24/h2-5,8,18H,6-7H2,1H3,(H,17,21)(H,23,24).
What are the key properties of 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid?
4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid has a molecular weight of 350.76 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-acetamidoethylamino)-5-chloro-6-oxopyridazin-1-yl]benzoic acid is sourced from PubChem (CID 45319538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).