3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid

C14H21N3O4 — CID 62827245

IUPAC3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)c1c(C)c(C)nn(C)c1=O)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-6-17(8(2)7-11(18)19)14(21)12-9(3)10(4)15-16(5)13(12)20/h8H,6-7H2,1-5H3,(H,18,19)
InChIKeyBXTHVDXOMZJGAF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.72
Rot. Bonds5

About 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid

3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid (PubChem CID 62827245) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid
PubChem CID62827245
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)c1c(C)c(C)nn(C)c1=O)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-6-17(8(2)7-11(18)19)14(21)12-9(3)10(4)15-16(5)13(12)20/h8H,6-7H2,1-5H3,(H,18,19)
InChIKeyBXTHVDXOMZJGAF-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2,5,6-trimethyl-3-oxo-N-propan-2-ylpyridazine-4-carboxamide
CID 43572955
2-[tert-butyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 79262253
(2R)-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 54990991
2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 43355324
N-(2-hydroxyethyl)-N,2,5,6-tetramethyl-3-oxopyridazine-4-carboxamide
CID 54879576
N-butyl-N-(2-hydroxyethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 61447846
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
(2R)-3-hydroxy-2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]propanoic acid
CID 80749718
3-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-ethylamino]butanoic acid
CID 62825994
2-[2-[(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526397
3-[ethyl-(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butanoic acid
CID 66127193
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid (CID 62827245) is 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid is CCN(C(=O)c1c(C)c(C)nn(C)c1=O)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid?
The InChIKey is BXTHVDXOMZJGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-6-17(8(2)7-11(18)19)14(21)12-9(3)10(4)15-16(5)13(12)20/h8H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid?
3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2,5,6-trimethyl-3-oxopyridazine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62827245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).