3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid

C12H17N3O5S — CID 80716018

IUPAC3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NC2CC3CCC2O3)cn1
InChIInChI=1S/C12H17N3O5S/c16-12(17)3-4-15-7-9(6-13-15)21(18,19)14-10-5-8-1-2-11(10)20-8/h6-8,10-11,14H,1-5H2,(H,16,17)
InChIKeyYUUPTSSGSUOKEJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.04
Rot. Bonds6

About 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid

3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 80716018) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID80716018
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NC2CC3CCC2O3)cn1
InChIInChI=1S/C12H17N3O5S/c16-12(17)3-4-15-7-9(6-13-15)21(18,19)14-10-5-8-1-2-11(10)20-8/h6-8,10-11,14H,1-5H2,(H,16,17)
InChIKeyYUUPTSSGSUOKEJ-UHFFFAOYSA-N
XLogP-0.04
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-[(2,3-dimethylcyclopentyl)sulfamoyl]pyrazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 80716018) is 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NC2CC3CCC2O3)cn1.
What is the InChIKey of 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is YUUPTSSGSUOKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c16-12(17)3-4-15-7-9(6-13-15)21(18,19)14-10-5-8-1-2-11(10)20-8/h6-8,10-11,14H,1-5H2,(H,16,17).
What are the key properties of 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 80716018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).