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

C9H11BrN2O2 — CID 83913286

IUPAC3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid
SMILESCn1nc(Br)c2c1CCCC2C(=O)O
InChIInChI=1S/C9H11BrN2O2/c1-12-6-4-2-3-5(9(13)14)7(6)8(10)11-12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyYAXQQLUUJRTKBP-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.69
Rot. Bonds1

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

3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid (PubChem CID 83913286) 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-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid
PubChem CID83913286
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid
SMILESCn1nc(Br)c2c1CCCC2C(=O)O
InChIInChI=1S/C9H11BrN2O2/c1-12-6-4-2-3-5(9(13)14)7(6)8(10)11-12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyYAXQQLUUJRTKBP-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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Related Compounds

2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 77230337
2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid
CID 83906436
3-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 21258074
1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
CID 131737191
2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpentanoic acid
CID 65861464
2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
CID 65861661
2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]pentanoic acid
CID 65861865
2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylbutanoic acid
CID 65862068
1-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65871121
1-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65872731
2-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpentanoic acid
CID 65879228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid?
The IUPAC name of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid (CID 83913286) is 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid is Cn1nc(Br)c2c1CCCC2C(=O)O.
What is the InChIKey of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid?
The InChIKey is YAXQQLUUJRTKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-12-6-4-2-3-5(9(13)14)7(6)8(10)11-12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylic acid?
3-bromo-1-methyl-4,5,6,7-tetrahydroindazole-4-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-4-carboxylic acid is sourced from PubChem (CID 83913286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).