2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid

C16H16ClN3O4 — CID 120977741

IUPAC2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-3-16(15(23)24,10-4-6-11(17)7-5-10)18-14(22)12-8-9-13(21)20(2)19-12/h4-9H,3H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyVKYQQIUDSBHLBW-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.55
Rot. Bonds5

About 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid

2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid (PubChem CID 120977741) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
PubChem CID120977741
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c1-3-16(15(23)24,10-4-6-11(17)7-5-10)18-14(22)12-8-9-13(21)20(2)19-12/h4-9H,3H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyVKYQQIUDSBHLBW-UHFFFAOYSA-N
XLogP1.55
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid
CID 119201712
2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120977921
2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 120977793
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
N'-[2-(4-chlorophenyl)acetyl]-1-methyl-6-oxopyridazine-3-carbohydrazide
CID 51163217
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-(4-chlorophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 120977669
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808
2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
CID 136556361

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid (CID 120977741) is 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid is CCC(NC(=O)c1ccc(=O)n(C)n1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
The InChIKey is VKYQQIUDSBHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-3-16(15(23)24,10-4-6-11(17)7-5-10)18-14(22)12-8-9-13(21)20(2)19-12/h4-9H,3H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid?
2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid has a molecular weight of 349.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120977741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).