4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid

C22H21N3O4 — CID 69154688

IUPAC4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid
SMILESCC(=O)c1c(-c2ccccc2)nn(C(C)C)c(=O)c1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O4/c1-13(2)25-21(27)20(23-17-11-9-16(10-12-17)22(28)29)18(14(3)26)19(24-25)15-7-5-4-6-8-15/h4-13,23H,1-3H3,(H,28,29)
InChIKeyMJPAGPBQIHIPPT-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.14
Rot. Bonds6

About 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid

4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid (PubChem CID 69154688) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid
PubChem CID69154688
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid
SMILESCC(=O)c1c(-c2ccccc2)nn(C(C)C)c(=O)c1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O4/c1-13(2)25-21(27)20(23-17-11-9-16(10-12-17)22(28)29)18(14(3)26)19(24-25)15-7-5-4-6-8-15/h4-13,23H,1-3H3,(H,28,29)
InChIKeyMJPAGPBQIHIPPT-UHFFFAOYSA-N
XLogP4.14
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[(5-Acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
CID 10452194
4-((4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)benzoic acid
CID 35686
4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-benzoic acid
CID 2853037
4-[2-(4-Toluidinoacetyl)carbohydrazonoyl]benzoic acid
CID 5411260
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid methyl ester
CID 599715
4-[2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-acetylamino]-benzoic acid ethyl ester
CID 1081067
4-{[2-(Benzoylamino)-3-methyl-2-butenoyl]amino}benzoic acid
CID 738878
p-(3-(p-Acetamidobenzyl)-3-methyl-1-triazeno)benzoic acid
CID 47669
(4-(4-(4-Dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
CID 776848
Benzoic acid, 4-[4-[5-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]-1,3-pentadien-1-yl]-5-hydroxy-3-methyl-1H-pyrazol-1-yl]-
CID 3017494
4-(4-((1-(4-Carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazole-4-ylidene)methyl)-5-hydroxy-3-methyl-1H-pyrazole-1-yl)benzoic acid
CID 16205177
Benzoic acid, 4-[4-[3-[1-(4-carboxyphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]-1-propen-1-yl]-5-hydroxy-3-methyl-1H-pyrazol-1-yl]-
CID 54068187

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid (CID 69154688) is 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid is CC(=O)c1c(-c2ccccc2)nn(C(C)C)c(=O)c1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid?
The InChIKey is MJPAGPBQIHIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(2)25-21(27)20(23-17-11-9-16(10-12-17)22(28)29)18(14(3)26)19(24-25)15-7-5-4-6-8-15/h4-13,23H,1-3H3,(H,28,29).
What are the key properties of 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid?
4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-3-oxo-6-phenyl-2-propan-2-ylpyridazin-4-yl)amino]benzoic acid is sourced from PubChem (CID 69154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).