3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid

C11H11FN2O2 — CID 84687432

IUPAC3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
SMILESCC(F)c1nn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C11H11FN2O2/c1-6(12)10-8-4-3-7(11(15)16)5-9(8)14(2)13-10/h3-6H,1-2H3,(H,15,16)
InChIKeyXNMIHVQUXYOAFD-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.30
Rot. Bonds2

About 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid

3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid (PubChem CID 84687432) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
PubChem CID84687432
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
SMILESCC(F)c1nn(C)c2cc(C(=O)O)ccc12
InChIInChI=1S/C11H11FN2O2/c1-6(12)10-8-4-3-7(11(15)16)5-9(8)14(2)13-10/h3-6H,1-2H3,(H,15,16)
InChIKeyXNMIHVQUXYOAFD-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid?
The IUPAC name of 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid (CID 84687432) is 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid?
The canonical SMILES for 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid is CC(F)c1nn(C)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid?
The InChIKey is XNMIHVQUXYOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-6(12)10-8-4-3-7(11(15)16)5-9(8)14(2)13-10/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid?
3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid has a molecular weight of 222.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid is sourced from PubChem (CID 84687432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).