3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

C12H21N3O4S — CID 43513598

IUPAC3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCCCN(CC)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-3-5-7-15(4-2)20(18,19)11-9-13-14(10-11)8-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyYKJPWQOKYNNEBP-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.17
Rot. Bonds9

About 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 43513598) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID43513598
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCCCN(CC)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-3-5-7-15(4-2)20(18,19)11-9-13-14(10-11)8-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyYKJPWQOKYNNEBP-UHFFFAOYSA-N
XLogP1.17
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60950772
3-[4-[3-hydroxypropyl(methyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 114230136
2-[4-(dipropylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43511008
3-[4-[cyclopentyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43541006
3-[4-(hexan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 62200769
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
2-[4-[2-ethoxyethyl(ethyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 63698100
N-[3-(dimethylamino)propyl]-N-ethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 102998589
3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
N-ethyl-1-(3-hydroxypropyl)-N-(2-methylbutyl)pyrazole-4-sulfonamide
CID 79470196
3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60952039
3-[4-(3-methylpentan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 61463326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 43513598) is 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is CCCCN(CC)S(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is YKJPWQOKYNNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-5-7-15(4-2)20(18,19)11-9-13-14(10-11)8-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43513598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).