2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate

C10H13N3O4S — CID 146615990

IUPAC2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESO=C(NC1CC1)c1cc[n+](CCS(=O)(=O)[O-])nc1
InChIInChI=1S/C10H13N3O4S/c14-10(12-9-1-2-9)8-3-4-13(11-7-8)5-6-18(15,16)17/h3-4,7,9H,1-2,5-6H2,(H-,12,14,15,16,17)
InChIKeyJOFBCFPTKNYEPQ-UHFFFAOYSA-N
MW271.30 g/mol
LogP-1.19
Rot. Bonds5

About 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate

2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 146615990) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID146615990
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESO=C(NC1CC1)c1cc[n+](CCS(=O)(=O)[O-])nc1
InChIInChI=1S/C10H13N3O4S/c14-10(12-9-1-2-9)8-3-4-13(11-7-8)5-6-18(15,16)17/h3-4,7,9H,1-2,5-6H2,(H-,12,14,15,16,17)
InChIKeyJOFBCFPTKNYEPQ-UHFFFAOYSA-N
XLogP-1.19
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163824841
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
CID 146615841
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
6-(ethylamino)-N-(4-methylcyclohexyl)pyridine-3-carboxamide
CID 62173346
N-(4-methylcyclohexyl)-4-propan-2-ylsulfonylbenzamide
CID 46485032
6-(cyclohexylamino)-N-cyclopropylpyridine-3-carboxamide
CID 25473351
N-cyclopropyl-4-[(2,6-dimethylphenyl)sulfamoyl]benzamide
CID 109058325
2-N,5-N-dicyclohexylpyridine-2,5-dicarboxamide
CID 5195107
N-cyclopropyl-4-[methyl-[(3-methyl-4-pyridinyl)methyl]sulfamoyl]benzamide
CID 70774144
4-[[(2R)-butan-2-yl]sulfamoyl]-N-(4-methylcyclohexyl)benzamide
CID 39032121
5-[(4-propylcyclohexyl)carbamoyl]pyridine-2-carboxylic acid
CID 61380872
N-cyclopropyl-4-[2-(propylsulfamoyl)propan-2-yl]benzamide
CID 67647638

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 146615990) is 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is O=C(NC1CC1)c1cc[n+](CCS(=O)(=O)[O-])nc1.
What is the InChIKey of 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is JOFBCFPTKNYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c14-10(12-9-1-2-9)8-3-4-13(11-7-8)5-6-18(15,16)17/h3-4,7,9H,1-2,5-6H2,(H-,12,14,15,16,17).
What are the key properties of 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 271.30 g/mol, XLogP of -1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 146615990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).