3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid

C12H18N3O3+ — CID 147982171

IUPAC3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNC(=O)c1cc[n+](CC(C)(C)C(=O)O)nc1
InChIInChI=1S/C12H17N3O3/c1-4-13-10(16)9-5-6-15(14-7-9)8-12(2,3)11(17)18/h5-7H,4,8H2,1-3H3,(H-,13,16,17,18)/p+1
InChIKeyDQHYDTCSSFIIKM-UHFFFAOYSA-O
MW252.29 g/mol
LogP0.23
Rot. Bonds5

About 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 147982171) has the molecular formula C12H18N3O3+ and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
PubChem CID147982171
Molecular FormulaC12H18N3O3+
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNC(=O)c1cc[n+](CC(C)(C)C(=O)O)nc1
InChIInChI=1S/C12H17N3O3/c1-4-13-10(16)9-5-6-15(14-7-9)8-12(2,3)11(17)18/h5-7H,4,8H2,1-3H3,(H-,13,16,17,18)/p+1
InChIKeyDQHYDTCSSFIIKM-UHFFFAOYSA-O
XLogP0.23
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
2-amino-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146572031
(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 163729329
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
CID 163568837
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
N-ethylbenzamide
CID 160772566
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835
2,2-dimethyl-3-[(6-methylpyridine-3-carbonyl)amino]propanoic acid
CID 81367392
N-ethylbenzamide;hydrochloride
CID 57444995
6-amino-N-ethylpyridine-3-carboxamide
CID 62073744

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid (CID 147982171) is 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid is CCNC(=O)c1cc[n+](CC(C)(C)C(=O)O)nc1.
What is the InChIKey of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DQHYDTCSSFIIKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O3/c1-4-13-10(16)9-5-6-15(14-7-9)8-12(2,3)11(17)18/h5-7H,4,8H2,1-3H3,(H-,13,16,17,18)/p+1.
What are the key properties of 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 252.29 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 147982171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).