2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid

C11H17N3O5S — CID 80717183

IUPAC2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C11H17N3O5S/c1-7-11(8(2)14(12-7)5-10(15)16)20(17,18)13-9-3-4-19-6-9/h9,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyXNUWNWWHKDRHFS-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.35
Rot. Bonds5

About 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid

2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid (PubChem CID 80717183) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
PubChem CID80717183
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C11H17N3O5S/c1-7-11(8(2)14(12-7)5-10(15)16)20(17,18)13-9-3-4-19-6-9/h9,13H,3-6H2,1-2H3,(H,15,16)
InChIKeyXNUWNWWHKDRHFS-UHFFFAOYSA-N
XLogP-0.35
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid (CID 80717183) is 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)NC1CCOC1.
What is the InChIKey of 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid?
The InChIKey is XNUWNWWHKDRHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-7-11(8(2)14(12-7)5-10(15)16)20(17,18)13-9-3-4-19-6-9/h9,13H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid?
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 80717183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).