3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid

C12H22N4O4S — CID 43513565

IUPAC3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H22N4O4S/c1-3-15(4-2)8-6-14-21(19,20)11-9-13-16(10-11)7-5-12(17)18/h9-10,14H,3-8H2,1-2H3,(H,17,18)
InChIKeyPUNXYNNQAFFYLV-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.02
Rot. Bonds10

About 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 43513565) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID43513565
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H22N4O4S/c1-3-15(4-2)8-6-14-21(19,20)11-9-13-16(10-11)7-5-12(17)18/h9-10,14H,3-8H2,1-2H3,(H,17,18)
InChIKeyPUNXYNNQAFFYLV-UHFFFAOYSA-N
XLogP-0.02
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid (CID 43513565) is 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid is CCN(CC)CCNS(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is PUNXYNNQAFFYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-3-15(4-2)8-6-14-21(19,20)11-9-13-16(10-11)7-5-12(17)18/h9-10,14H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of -0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(diethylamino)ethylsulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43513565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).