2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid

C13H19N3O4S — CID 166290619

IUPAC2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC3(CC(CC(=O)O)C3)C2)n(C)n1
InChIInChI=1S/C13H19N3O4S/c1-9-3-11(15(2)14-9)21(19,20)16-7-13(8-16)5-10(6-13)4-12(17)18/h3,10H,4-8H2,1-2H3,(H,17,18)
InChIKeyOLQXDMBROSHMNV-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.60
Rot. Bonds4

About 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 166290619) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid
PubChem CID166290619
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CC3(CC(CC(=O)O)C3)C2)n(C)n1
InChIInChI=1S/C13H19N3O4S/c1-9-3-11(15(2)14-9)21(19,20)16-7-13(8-16)5-10(6-13)4-12(17)18/h3,10H,4-8H2,1-2H3,(H,17,18)
InChIKeyOLQXDMBROSHMNV-UHFFFAOYSA-N
XLogP0.60
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 166290619) is 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid is Cc1cc(S(=O)(=O)N2CC3(CC(CC(=O)O)C3)C2)n(C)n1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is OLQXDMBROSHMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-3-11(15(2)14-9)21(19,20)16-7-13(8-16)5-10(6-13)4-12(17)18/h3,10H,4-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid?
2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 166290619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).