4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid

C21H20N4O4 — CID 69142744

IUPAC4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
SMILESCCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)O)c(C)c2)c1=O
InChIInChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-15-5-6-16(21(28)29)12(2)11-15)17(13(3)26)18(24-25)14-7-9-22-10-8-14/h5-11,23H,4H2,1-3H3,(H,28,29)
InChIKeyPFYRNKBTFUIUEV-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.28
Rot. Bonds6

About 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid

4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid (PubChem CID 69142744) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
PubChem CID69142744
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
SMILESCCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)O)c(C)c2)c1=O
InChIInChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-15-5-6-16(21(28)29)12(2)11-15)17(13(3)26)18(24-25)14-7-9-22-10-8-14/h5-11,23H,4H2,1-3H3,(H,28,29)
InChIKeyPFYRNKBTFUIUEV-UHFFFAOYSA-N
XLogP3.28
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid with MolForge

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Related Compounds

5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
CID 11726227
3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
CID 69139320
5-acetyl-4-(2,6-difluoroanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 69154568
5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
CID 10094189
5-acetyl-2-ethyl-4-[(6-oxo-1H-pyridin-2-yl)amino]-6-phenylpyridazin-3-one
CID 68896107
5-acetyl-2-ethyl-6-phenyl-4-(quinolin-4-ylamino)pyridazin-3-one
CID 67109630
5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 69154598
5-acetyl-4-(2,5-dimethoxyanilino)-2-ethyl-6-phenylpyridazin-3-one
CID 10069141
acetyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 11676167
5-acetyl-2-ethyl-6-(4-methylphenyl)-4-(quinolin-5-ylamino)pyridazin-3-one
CID 67108642
4-[(2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108803452

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid (CID 69142744) is 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid is CCn1nc(-c2ccncc2)c(C(C)=O)c(Nc2ccc(C(=O)O)c(C)c2)c1=O.
What is the InChIKey of 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is PFYRNKBTFUIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-15-5-6-16(21(28)29)12(2)11-15)17(13(3)26)18(24-25)14-7-9-22-10-8-14/h5-11,23H,4H2,1-3H3,(H,28,29).
What are the key properties of 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid?
4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 392.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 69142744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).