sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide

C12H18N7NaO7S2 — CID 159575791

IUPACsodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide
SMILESCN(C)C(=O)c1cc(S(N)(=O)=O)nn1C.Cn1nc(S(N)(=O)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C7H12N4O3S.C5H7N3O4S.Na/c1-10(2)7(12)5-4-6(9-11(5)3)15(8,13)14;1-8-3(5(9)10)2-4(7-8)13(6,11)12;/h4H,1-3H3,(H2,8,13,14);2H,1H3,(H,9,10)(H2,6,11,12);/q;;+1/p-1
InChIKeyMIJQSIBEDIYVRG-UHFFFAOYSA-M
MW459.44 g/mol
LogP-6.80
Rot. Bonds4

About sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide

sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide (PubChem CID 159575791) has the molecular formula C12H18N7NaO7S2 and a molecular weight of 459.44 g/mol. Its IUPAC name is sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide.

Molecular Properties

Compound Namesodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide
PubChem CID159575791
Molecular FormulaC12H18N7NaO7S2
Molecular Weight459.44 g/mol
Exact Mass459.06
IUPAC Namesodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide
SMILESCN(C)C(=O)c1cc(S(N)(=O)=O)nn1C.Cn1nc(S(N)(=O)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C7H12N4O3S.C5H7N3O4S.Na/c1-10(2)7(12)5-4-6(9-11(5)3)15(8,13)14;1-8-3(5(9)10)2-4(7-8)13(6,11)12;/h4H,1-3H3,(H2,8,13,14);2H,1H3,(H,9,10)(H2,6,11,12);/q;;+1/p-1
InChIKeyMIJQSIBEDIYVRG-UHFFFAOYSA-M
XLogP-6.80
TPSA216.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 5-6.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?
The IUPAC name of sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide (CID 159575791) is sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide.
What is the SMILES notation for sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?
The canonical SMILES for sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide is CN(C)C(=O)c1cc(S(N)(=O)=O)nn1C.Cn1nc(S(N)(=O)=O)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?
The InChIKey is MIJQSIBEDIYVRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N4O3S.C5H7N3O4S.Na/c1-10(2)7(12)5-4-6(9-11(5)3)15(8,13)14;1-8-3(5(9)10)2-4(7-8)13(6,11)12;/h4H,1-3H3,(H2,8,13,14);2H,1H3,(H,9,10)(H2,6,11,12);/q;;+1/p-1.
What are the key properties of sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?
sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide has a molecular weight of 459.44 g/mol, XLogP of -6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-methyl-3-sulfamoylpyrazole-5-carboxylate;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide is sourced from PubChem (CID 159575791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).