3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid

C21H20N4O4 — CID 69139320

IUPAC3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
SMILESCCn1nc(-c2cccc(C(=O)O)c2C)c(C(C)=O)c(Nc2cccnc2)c1=O
InChIInChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-14-7-6-10-22-11-14)17(13(3)26)18(24-25)15-8-5-9-16(12(15)2)21(28)29/h5-11,23H,4H2,1-3H3,(H,28,29)
InChIKeyUTBRESTZCPJBBS-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.28
Rot. Bonds6

About 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid

3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid (PubChem CID 69139320) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
PubChem CID69139320
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
SMILESCCn1nc(-c2cccc(C(=O)O)c2C)c(C(C)=O)c(Nc2cccnc2)c1=O
InChIInChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-14-7-6-10-22-11-14)17(13(3)26)18(24-25)15-8-5-9-16(12(15)2)21(28)29/h5-11,23H,4H2,1-3H3,(H,28,29)
InChIKeyUTBRESTZCPJBBS-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 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11653739
4-[(5-acetyl-2-ethyl-3-oxo-6-pyridin-4-ylpyridazin-4-yl)amino]-2-methylbenzoic acid
CID 69142744
5-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]pyridine-2-carboxylic acid
CID 67108643
methyl 4-[1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazin-4-yl]butanoate
CID 90916888
5-acetyl-2-ethyl-4-[4-(hydroxymethyl)anilino]-6-phenylpyridazin-3-one
CID 11726227
5-acetyl-2-ethyl-6-(4-methylphenyl)-4-(quinolin-5-ylamino)pyridazin-3-one
CID 67108642
5-acetyl-4-(3-bromoanilino)-2-ethyl-6-(3-fluorophenyl)pyridazin-3-one
CID 10094189
(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate
CID 11504004
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
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11634821
3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
CID 158182800

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid (CID 69139320) is 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid is CCn1nc(-c2cccc(C(=O)O)c2C)c(C(C)=O)c(Nc2cccnc2)c1=O.
What is the InChIKey of 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid?
The InChIKey is UTBRESTZCPJBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-25-20(27)19(23-14-7-6-10-22-11-14)17(13(3)26)18(24-25)15-8-5-9-16(12(15)2)21(28)29/h5-11,23H,4H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid?
3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-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 3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 69139320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).