1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid

C13H16N2O4S — CID 106726410

IUPAC1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4S/c1-9(2)20(18,19)8-7-15-11-6-4-3-5-10(11)12(14-15)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyKJLQNUJFFMIIRZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid

1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid (PubChem CID 106726410) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
PubChem CID106726410
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4S/c1-9(2)20(18,19)8-7-15-11-6-4-3-5-10(11)12(14-15)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyKJLQNUJFFMIIRZ-UHFFFAOYSA-N
XLogP1.56
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
CID 106726412
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513
1-but-3-enylindazole-3-carboxylic acid
CID 18695576
1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
1-[(1-propan-2-ylpyrazol-3-yl)methyl]indazole-3-carboxylic acid
CID 64771668
1-(2-methylidenebutyl)indazole-3-carboxylic acid
CID 66045729
1-[2-(ethylamino)-2-oxoethyl]indazole-3-carboxylic acid
CID 63106286
1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
CID 107912892
1-[(1-methylpyrazol-4-yl)methyl]indazole-3-carboxylic acid
CID 55178017
1-[(4-phenylphenyl)methyl]indazole-3-carboxylic acid
CID 11515406

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid (CID 106726410) is 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid is CC(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid?
The InChIKey is KJLQNUJFFMIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(2)20(18,19)8-7-15-11-6-4-3-5-10(11)12(14-15)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid?
1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 106726410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).