3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid

C12H16N3O4+ — CID 146616223

IUPAC3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(=O)CCNC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H15N3O4/c1-9(16)2-5-13-12(19)10-3-6-15(14-8-10)7-4-11(17)18/h3,6,8H,2,4-5,7H2,1H3,(H-,13,17,18,19)/p+1
InChIKeyGKRTVNNJDBQTQA-UHFFFAOYSA-O
MW266.28 g/mol
LogP-0.45
Rot. Bonds7

About 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 146616223) has the molecular formula C12H16N3O4+ and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID146616223
Molecular FormulaC12H16N3O4+
Molecular Weight266.28 g/mol
Exact Mass266.11
IUPAC Name3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(=O)CCNC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C12H15N3O4/c1-9(16)2-5-13-12(19)10-3-6-15(14-8-10)7-4-11(17)18/h3,6,8H,2,4-5,7H2,1H3,(H-,13,17,18,19)/p+1
InChIKeyGKRTVNNJDBQTQA-UHFFFAOYSA-O
XLogP-0.45
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.45
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

3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
CID 154674138
3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 162507773
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 146616202
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163824841
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
CID 175160082
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
CID 146615841
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
CID 147982171

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid (CID 146616223) is 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid is CC(=O)CCNC(=O)c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is GKRTVNNJDBQTQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O4/c1-9(16)2-5-13-12(19)10-3-6-15(14-8-10)7-4-11(17)18/h3,6,8H,2,4-5,7H2,1H3,(H-,13,17,18,19)/p+1.
What are the key properties of 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 266.28 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 146616223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).