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

C10H13N4O4+ — CID 146615835

IUPAC3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(=O)NNC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C10H12N4O4/c1-7(15)12-13-10(18)8-2-4-14(11-6-8)5-3-9(16)17/h2,4,6H,3,5H2,1H3,(H2,11,16,17,18)/p+1
InChIKeyCGJXWOITLLUUOO-UHFFFAOYSA-O
MW253.24 g/mol
LogP-1.38
Rot. Bonds4

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

3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 146615835) has the molecular formula C10H13N4O4+ and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID146615835
Molecular FormulaC10H13N4O4+
Molecular Weight253.24 g/mol
Exact Mass253.09
IUPAC Name3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCC(=O)NNC(=O)c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C10H12N4O4/c1-7(15)12-13-10(18)8-2-4-14(11-6-8)5-3-9(16)17/h2,4,6H,3,5H2,1H3,(H2,11,16,17,18)/p+1
InChIKeyCGJXWOITLLUUOO-UHFFFAOYSA-O
XLogP-1.38
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
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
CID 146616202
3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 162507773
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
CID 175160082
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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163685190
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-(3-methyl-2,3-dihydropyrazin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 163765279
3-[4-[4-methyl-5-(methylcarbamoyl)-1,3-oxazol-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 156626098
CID 154674112
CID 154674112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid (CID 146615835) is 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid is CC(=O)NNC(=O)c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is CGJXWOITLLUUOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4O4/c1-7(15)12-13-10(18)8-2-4-14(11-6-8)5-3-9(16)17/h2,4,6H,3,5H2,1H3,(H2,11,16,17,18)/p+1.
What are the key properties of 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 253.24 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 146615835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).