3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid

C9H11BrN2O2 — CID 83913284

IUPAC3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(C(=O)O)CCC2
InChIInChI=1S/C9H11BrN2O2/c1-12-7-5(8(10)11-12)3-2-4-6(7)9(13)14/h6H,2-4H2,1H3,(H,13,14)
InChIKeyVLZSJAUXUQBGKM-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.69
Rot. Bonds1

About 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid

3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (PubChem CID 83913284) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
PubChem CID83913284
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(C(=O)O)CCC2
InChIInChI=1S/C9H11BrN2O2/c1-12-7-5(8(10)11-12)3-2-4-6(7)9(13)14/h6H,2-4H2,1H3,(H,13,14)
InChIKeyVLZSJAUXUQBGKM-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (CID 83913284) is 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is Cn1nc(Br)c2c1C(C(=O)O)CCC2.
What is the InChIKey of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The InChIKey is VLZSJAUXUQBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-12-7-5(8(10)11-12)3-2-4-6(7)9(13)14/h6H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid has a molecular weight of 259.10 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is sourced from PubChem (CID 83913284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).