2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid

C13H23N3O4S — CID 103460341

IUPAC2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C13H23N3O4S/c1-6-13(4,5)8-14-21(19,20)12-9(2)15-16(10(12)3)7-11(17)18/h14H,6-8H2,1-5H3,(H,17,18)
InChIKeyVREQXNPYMCVUOS-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.30
Rot. Bonds7

About 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 103460341) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID103460341
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C13H23N3O4S/c1-6-13(4,5)8-14-21(19,20)12-9(2)15-16(10(12)3)7-11(17)18/h14H,6-8H2,1-5H3,(H,17,18)
InChIKeyVREQXNPYMCVUOS-UHFFFAOYSA-N
XLogP1.30
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
2-[3,5-dimethyl-4-(prop-2-enylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513628
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 64974053
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 115454214
2-[3,5-dimethyl-4-(pyrrol-1-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 79089986
2-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43714267
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 80717183
2-[4-(tert-butylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8933424
N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 106141584
2-[4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60951084
1-(2-aminoethyl)-N-(2-methoxy-2-methylpropyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106079977
3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 64927715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid (CID 103460341) is 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid is CCC(C)(C)CNS(=O)(=O)c1c(C)nn(CC(=O)O)c1C.
What is the InChIKey of 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is VREQXNPYMCVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-6-13(4,5)8-14-21(19,20)12-9(2)15-16(10(12)3)7-11(17)18/h14H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 317.41 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 103460341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).