1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid

C12H14N2O4S — CID 55158701

IUPAC1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
SMILESCS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)8-4-7-14-10-6-3-2-5-9(10)11(13-14)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyFQFKVYGLAWRQKK-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.17
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid

1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid (PubChem CID 55158701) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
PubChem CID55158701
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
SMILESCS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)8-4-7-14-10-6-3-2-5-9(10)11(13-14)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
InChIKeyFQFKVYGLAWRQKK-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid (CID 55158701) is 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid is CS(=O)(=O)CCCn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid?
The InChIKey is FQFKVYGLAWRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(17,18)8-4-7-14-10-6-3-2-5-9(10)11(13-14)12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid?
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid is sourced from PubChem (CID 55158701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).