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

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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).