3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

C8H9BrN2O2 — CID 83912874

IUPAC3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]nc(Br)c21
InChIInChI=1S/C8H9BrN2O2/c9-7-6-4(8(12)13)2-1-3-5(6)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMLPGTGNTVNNHEB-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.68
Rot. Bonds1

About 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid (PubChem CID 83912874) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
PubChem CID83912874
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2[nH]nc(Br)c21
InChIInChI=1S/C8H9BrN2O2/c9-7-6-4(8(12)13)2-1-3-5(6)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMLPGTGNTVNNHEB-UHFFFAOYSA-N
XLogP1.68
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 71695302
3-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid hydrochloride
CID 177800146
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 73357529
(4R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 97103045
(4S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 97103046
3-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 73357534
(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 122458018
(6R)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 122458037
3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 129080881
2-(3-bromo-5-ethyl-1H-pyrazol-4-yl)acetic acid
CID 175001193
3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid hydrochloride
CID 46736427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid (CID 83912874) is 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid is O=C(O)C1CCCc2[nH]nc(Br)c21.
What is the InChIKey of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The InChIKey is MLPGTGNTVNNHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-7-6-4(8(12)13)2-1-3-5(6)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid has a molecular weight of 245.08 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 83912874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).