4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid

C15H18N3O3+ — CID 5275

IUPAC4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid
SMILESCOc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1
InChIKeyACVGNKYJVGNLIL-UHFFFAOYSA-O
MW288.33 g/mol
LogP1.49
Rot. Bonds6

About 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid

4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid (PubChem CID 5275) has the molecular formula C15H18N3O3+ and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid
PubChem CID5275
Molecular FormulaC15H18N3O3+
Molecular Weight288.33 g/mol
Exact Mass288.13
IUPAC Name4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid
SMILESCOc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1
InChIInChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1
InChIKeyACVGNKYJVGNLIL-UHFFFAOYSA-O
XLogP1.49
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-Amino-3-(4-methoxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid bromide
CID 13735396
4-[6-Amino-3-(4-hydroxyphenyl)-5-methylpyridazin-1-ium-1-yl]butanoic acid chloride
CID 135998847
6-Amino-1-(3-carboxypropyl)-3-(4-methoxyphenyl)pyridazin-1-iumbromide
CID 6419304
(4-Methoxy-benzyl)-[6-(4-methoxy-phenyl)-pyridazin-3-yl]-amine
CID 654590
3-(4-Methoxyphenyl)-1-methyl-1H-pyrazol-5-amine
CID 6484153
2-[5-amino-3-(4-methoxyphenyl)-1H-pyrazol-1-yl]ethan-1-ol
CID 16228327
6-Amino-1-(3-carboxy-propyl)-3-{4-[4-(3-trifluoromethyl-3H-diazirin-3-yl)-benzyloxy]-phenyl}-pyridazinium bromide
CID 75123762
Sr95531 hydrobromide
CID 129848845
1-[(4-Methoxyphenyl)methyl]-3-phenylpyrazol-5-amine
CID 134306308
2-[5-Amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
CID 166086691
1-Benzyl-3-(2-fluoro-4-methoxyphenyl)pyrazol-5-amine
CID 172498466
6-Amino-3-[4-(4-azido-benzyloxy)-phenyl]-1-(3-carboxy-propyl)-pyridazinium bromide
CID 75123759

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid?
The IUPAC name of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid (CID 5275) is 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid is COc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid?
The InChIKey is ACVGNKYJVGNLIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1.
What are the key properties of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid?
4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid has a molecular weight of 288.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 5275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).