3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid

C9H11BrN2O2 — CID 83913283

IUPAC3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCn1nc2c(c1Br)CCCC2C(=O)O
InChIInChI=1S/C9H11BrN2O2/c1-12-8(10)5-3-2-4-6(9(13)14)7(5)11-12/h6H,2-4H2,1H3,(H,13,14)
InChIKeyXISMIVYDOGVRLE-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.69
Rot. Bonds1

About 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid

3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (PubChem CID 83913283) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
PubChem CID83913283
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
SMILESCn1nc2c(c1Br)CCCC2C(=O)O
InChIInChI=1S/C9H11BrN2O2/c1-12-8(10)5-3-2-4-6(9(13)14)7(5)11-12/h6H,2-4H2,1H3,(H,13,14)
InChIKeyXISMIVYDOGVRLE-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-7-carboxylicacid
CID 83414589
2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylic acid
CID 83875405
2-fluoro-2-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetic acid
CID 165493430
2,2-difluoro-2-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetic acid
CID 165717812
3-Cyclopropyl-1-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 84685730
Ethyl 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 132169705
3-Bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 175749280
Methyl 2-(5-bromo-4-cyclopropyl-1-methylpyrazol-3-yl)acetate
CID 178084884
2-(1,3-Dimethyl-4,5,6,7-tetrahydroindazol-6-yl)acetic acid
CID 82395373
2-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 83863624
2-(propan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-7-carboxylic acid
CID 83883896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The IUPAC name of 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid (CID 83913283) is 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is Cn1nc2c(c1Br)CCCC2C(=O)O.
What is the InChIKey of 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
The InChIKey is XISMIVYDOGVRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-12-8(10)5-3-2-4-6(9(13)14)7(5)11-12/h6H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid?
3-bromo-2-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-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid is sourced from PubChem (CID 83913283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).