4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid

C12H21N3O4S — CID 79478150

IUPAC4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1c(C(=O)O)n[nH]c1C
InChIInChI=1S/C12H21N3O4S/c1-5-8(3)7-15(6-2)20(18,19)11-9(4)13-14-10(11)12(16)17/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyXXYIHYRNYQWQIG-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.47
Rot. Bonds7

About 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 79478150) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID79478150
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1c(C(=O)O)n[nH]c1C
InChIInChI=1S/C12H21N3O4S/c1-5-8(3)7-15(6-2)20(18,19)11-9(4)13-14-10(11)12(16)17/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyXXYIHYRNYQWQIG-UHFFFAOYSA-N
XLogP1.47
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 79478150) is 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid is CCC(C)CN(CC)S(=O)(=O)c1c(C(=O)O)n[nH]c1C.
What is the InChIKey of 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is XXYIHYRNYQWQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-5-8(3)7-15(6-2)20(18,19)11-9(4)13-14-10(11)12(16)17/h8H,5-7H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 79478150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).