2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid

C21H18ClN3O4 — CID 10621587

IUPAC2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid
SMILESCC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13(26)18-19(15-5-3-2-4-6-15)24-25(12-17(27)28)21(29)20(18)23-11-14-7-9-16(22)10-8-14/h2-10,23H,11-12H2,1H3,(H,27,28)
InChIKeyAZIHTOYWKDORFJ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid

2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid (PubChem CID 10621587) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid
PubChem CID10621587
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid
SMILESCC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13(26)18-19(15-5-3-2-4-6-15)24-25(12-17(27)28)21(29)20(18)23-11-14-7-9-16(22)10-8-14/h2-10,23H,11-12H2,1H3,(H,27,28)
InChIKeyAZIHTOYWKDORFJ-UHFFFAOYSA-N
XLogP3.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid (CID 10621587) is 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid is CC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
The InChIKey is AZIHTOYWKDORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13(26)18-19(15-5-3-2-4-6-15)24-25(12-17(27)28)21(29)20(18)23-11-14-7-9-16(22)10-8-14/h2-10,23H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid?
2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid has a molecular weight of 411.85 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-[(4-chlorophenyl)methylamino]-6-oxo-3-phenylpyridazin-1-yl]acetic acid is sourced from PubChem (CID 10621587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).