ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate

C13H15N4O5S+ — CID 19438398

IUPACethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)[n+]1ccccc1
InChIInChI=1S/C13H14N4O5S/c1-3-22-12(18)10-9-14-16(2)11(10)23(20,21)15-13(19)17-7-5-4-6-8-17/h4-9H,3H2,1-2H3/p+1
InChIKeyAEXJKQCZUNXWSN-UHFFFAOYSA-O
MW339.35 g/mol
LogP-0.17
Rot. Bonds4

About ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate (PubChem CID 19438398) has the molecular formula C13H15N4O5S+ and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate
PubChem CID19438398
Molecular FormulaC13H15N4O5S+
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Nameethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)[n+]1ccccc1
InChIInChI=1S/C13H14N4O5S/c1-3-22-12(18)10-9-14-16(2)11(10)23(20,21)15-13(19)17-7-5-4-6-8-17/h4-9H,3H2,1-2H3/p+1
InChIKeyAEXJKQCZUNXWSN-UHFFFAOYSA-O
XLogP-0.17
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate
CID 58486417
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14152126
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
ethyl 5-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14577225
ethyl 1-methyl-5-(thiophen-2-ylsulfonylamino)pyrazole-4-carboxylate
CID 108782501
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 89395751
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate (CID 19438398) is ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)[n+]1ccccc1.
What is the InChIKey of ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate?
The InChIKey is AEXJKQCZUNXWSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O5S/c1-3-22-12(18)10-9-14-16(2)11(10)23(20,21)15-13(19)17-7-5-4-6-8-17/h4-9H,3H2,1-2H3/p+1.
What are the key properties of ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate has a molecular weight of 339.35 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 19438398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).