5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

C13H19N3O4S — CID 63158855

IUPAC5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCC2(CCCC2)CC1
InChIInChI=1S/C13H19N3O4S/c17-12(18)10-9-14-15-11(10)21(19,20)16-7-5-13(6-8-16)3-1-2-4-13/h9H,1-8H2,(H,14,15)(H,17,18)
InChIKeyBPDGXDVHLNSEOH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.45
Rot. Bonds3

About 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 63158855) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
PubChem CID63158855
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCC2(CCCC2)CC1
InChIInChI=1S/C13H19N3O4S/c17-12(18)10-9-14-15-11(10)21(19,20)16-7-5-13(6-8-16)3-1-2-4-13/h9H,1-8H2,(H,14,15)(H,17,18)
InChIKeyBPDGXDVHLNSEOH-UHFFFAOYSA-N
XLogP1.45
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (CID 63158855) is 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)N1CCC2(CCCC2)CC1.
What is the InChIKey of 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is BPDGXDVHLNSEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c17-12(18)10-9-14-15-11(10)21(19,20)16-7-5-13(6-8-16)3-1-2-4-13/h9H,1-8H2,(H,14,15)(H,17,18).
What are the key properties of 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 63158855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).