5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid

C14H21N3O4S — CID 167804624

IUPAC5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)O)CCC23CCC3)n(C)n1
InChIInChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(20,21)17-9-11(13(18)19)4-7-14(17)5-3-6-14/h8,11H,3-7,9H2,1-2H3,(H,18,19)
InChIKeySMURBELSAUJLNS-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.14
Rot. Bonds3

About 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid

5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 167804624) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID167804624
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)O)CCC23CCC3)n(C)n1
InChIInChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(20,21)17-9-11(13(18)19)4-7-14(17)5-3-6-14/h8,11H,3-7,9H2,1-2H3,(H,18,19)
InChIKeySMURBELSAUJLNS-UHFFFAOYSA-N
XLogP1.14
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid (CID 167804624) is 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(C(=O)O)CCC23CCC3)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is SMURBELSAUJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-8-12(16(2)15-10)22(20,21)17-9-11(13(18)19)4-7-14(17)5-3-6-14/h8,11H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid?
5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)sulfonyl-5-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 167804624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).