3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

C12H21N3O5S — CID 64927715

IUPAC3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H21N3O5S/c1-8(16)4-6-13-21(19,20)12-9(2)14-15(10(12)3)7-5-11(17)18/h8,13,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyPSBFQFQRNNYYFU-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.02
Rot. Bonds8

About 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (PubChem CID 64927715) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
PubChem CID64927715
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H21N3O5S/c1-8(16)4-6-13-21(19,20)12-9(2)14-15(10(12)3)7-5-11(17)18/h8,13,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyPSBFQFQRNNYYFU-UHFFFAOYSA-N
XLogP0.02
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (CID 64927715) is 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is Cc1nn(CCC(=O)O)c(C)c1S(=O)(=O)NCCC(C)O.
What is the InChIKey of 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The InChIKey is PSBFQFQRNNYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-8(16)4-6-13-21(19,20)12-9(2)14-15(10(12)3)7-5-11(17)18/h8,13,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 64927715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).