4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid

C13H23N3O4S — CID 107819918

IUPAC4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCC(CC)CNS(=O)(=O)c1c(C(=O)O)n[nH]c1C
InChIInChI=1S/C13H23N3O4S/c1-4-6-7-10(5-2)8-14-21(19,20)12-9(3)15-16-11(12)13(17)18/h10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFDEZBHZHVDIMLK-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.91
Rot. Bonds9

About 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid

4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 107819918) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID107819918
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCC(CC)CNS(=O)(=O)c1c(C(=O)O)n[nH]c1C
InChIInChI=1S/C13H23N3O4S/c1-4-6-7-10(5-2)8-14-21(19,20)12-9(3)15-16-11(12)13(17)18/h10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFDEZBHZHVDIMLK-UHFFFAOYSA-N
XLogP1.91
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylhexyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 107818649
N-(2-ethylhexyl)-2,4,6-trimethylbenzenesulfonamide
CID 5144200
5-methyl-4-(pent-1-yn-3-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 106224085
5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64630000
N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106118418
N-heptan-2-yl-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387069
N-[(2R)-2-ethylhexyl]methanesulfonamide;molecular hydrogen
CID 145277328
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 79478150
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N-(2-ethylhexyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 107818708
N-(2-ethylhexyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 19681666
5-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 80685161

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid (CID 107819918) is 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid is CCCCC(CC)CNS(=O)(=O)c1c(C(=O)O)n[nH]c1C.
What is the InChIKey of 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is FDEZBHZHVDIMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-4-6-7-10(5-2)8-14-21(19,20)12-9(3)15-16-11(12)13(17)18/h10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid?
4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 107819918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).