[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid

C13H17N3O4S — CID 174235963

IUPAC[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid
SMILESCC(C)(CS(C)(=O)=O)n1ncc2c(NC(=O)O)cccc21
InChIInChI=1S/C13H17N3O4S/c1-13(2,8-21(3,19)20)16-11-6-4-5-10(15-12(17)18)9(11)7-14-16/h4-7,15H,8H2,1-3H3,(H,17,18)
InChIKeyMIXGVLLBBQXIGB-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.91
Rot. Bonds4

About [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid

[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid (PubChem CID 174235963) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid
PubChem CID174235963
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid
SMILESCC(C)(CS(C)(=O)=O)n1ncc2c(NC(=O)O)cccc21
InChIInChI=1S/C13H17N3O4S/c1-13(2,8-21(3,19)20)16-11-6-4-5-10(15-12(17)18)9(11)7-14-16/h4-7,15H,8H2,1-3H3,(H,17,18)
InChIKeyMIXGVLLBBQXIGB-UHFFFAOYSA-N
XLogP1.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid?
The IUPAC name of [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid (CID 174235963) is [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid.
What is the SMILES notation for [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid?
The canonical SMILES for [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid is CC(C)(CS(C)(=O)=O)n1ncc2c(NC(=O)O)cccc21.
What is the InChIKey of [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid?
The InChIKey is MIXGVLLBBQXIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-13(2,8-21(3,19)20)16-11-6-4-5-10(15-12(17)18)9(11)7-14-16/h4-7,15H,8H2,1-3H3,(H,17,18).
What are the key properties of [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid?
[1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid has a molecular weight of 311.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-1-methylsulfonylpropan-2-yl)indazol-4-yl]carbamic acid is sourced from PubChem (CID 174235963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).