2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid

C16H17N3O4 — CID 120540952

IUPAC2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10(16(22)23)9-11-3-5-12(6-4-11)17-15(21)13-7-8-14(20)19(2)18-13/h3-8,10H,9H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyGTAGXJHVGNBXCY-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.30
Rot. Bonds5

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

2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120540952) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID120540952
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H17N3O4/c1-10(16(22)23)9-11-3-5-12(6-4-11)17-15(21)13-7-8-14(20)19(2)18-13/h3-8,10H,9H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyGTAGXJHVGNBXCY-UHFFFAOYSA-N
XLogP1.30
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[4-(2-methylpropanoylamino)phenyl]-6-oxopyridazine-3-carboxamide
CID 26907068
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55647641
1-methyl-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 7914842
2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 139013521
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
N-[4-(difluoromethoxy)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 7941086
1-methyl-6-oxo-N-[4-(triazol-2-yl)phenyl]pyridazine-3-carboxamide
CID 86998524
(2S)-2-methyl-3-[4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]phenyl]propanoic acid
CID 129467697
(2R)-2-methyl-3-[4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]propanoic acid
CID 129401452
2-chloro-5-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]benzoic acid
CID 60749367
1-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 94806275
(2R)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 107562869

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid (CID 120540952) is 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is GTAGXJHVGNBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(16(22)23)9-11-3-5-12(6-4-11)17-15(21)13-7-8-14(20)19(2)18-13/h3-8,10H,9H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid?
2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120540952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).