4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid

C21H19N3O4 — CID 10452194

IUPAC4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
InChIKeyHAISKEJFQSPYKC-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.57
Rot. Bonds6

About 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid

4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid (PubChem CID 10452194) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid
PubChem CID10452194
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
InChIKeyHAISKEJFQSPYKC-UHFFFAOYSA-N
XLogP3.57
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid (CID 10452194) is 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid is CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid?
The InChIKey is HAISKEJFQSPYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28).
What are the key properties of 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid?
4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzoic acid is sourced from PubChem (CID 10452194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).