3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid

C15H16N3O3+ — CID 146616202

IUPAC3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1
InChIInChI=1S/C15H15N3O3/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20/h2-7,9,11H,8,10H2,1H3/p+1
InChIKeyWDCMDSSTOXURJQ-UHFFFAOYSA-O
MW286.31 g/mol
LogP1.12
Rot. Bonds5

About 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid

3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 146616202) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID146616202
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESCN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1
InChIInChI=1S/C15H15N3O3/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20/h2-7,9,11H,8,10H2,1H3/p+1
InChIKeyWDCMDSSTOXURJQ-UHFFFAOYSA-O
XLogP1.12
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
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-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
CID 175160082
N-methyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756365
N-methyl-N-phenyl-2H-triazole-4-carboxamide
CID 78968210
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
5-(diethylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109238902
4-amino-N-methyl-N-phenylbenzamide
CID 4306081
2-(dipropylamino)-N-methyl-N-phenylpyrimidine-5-carboxamide
CID 109264652
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
2-[4-[methyl(pyridine-3-carbonyl)amino]phenyl]acetic acid;hydrochloride
CID 52988212
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid (CID 146616202) is 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid is CN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1.
What is the InChIKey of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is WDCMDSSTOXURJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O3/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20/h2-7,9,11H,8,10H2,1H3/p+1.
What are the key properties of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 146616202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).