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

C8H9BrN2O3 — CID 83913358

IUPAC3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid
SMILESO=C(O)C1(O)CCCc2c(Br)n[nH]c21
InChIInChI=1S/C8H9BrN2O3/c9-6-4-2-1-3-8(14,7(12)13)5(4)10-11-6/h14H,1-3H2,(H,10,11)(H,12,13)
InChIKeyNHLFCCYNAMEEBB-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.78
Rot. Bonds1

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

3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid (PubChem CID 83913358) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid
PubChem CID83913358
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid
SMILESO=C(O)C1(O)CCCc2c(Br)n[nH]c21
InChIInChI=1S/C8H9BrN2O3/c9-6-4-2-1-3-8(14,7(12)13)5(4)10-11-6/h14H,1-3H2,(H,10,11)(H,12,13)
InChIKeyNHLFCCYNAMEEBB-UHFFFAOYSA-N
XLogP0.78
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-Hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid
CID 82407998
3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
CID 83912871
3-Bromo-4-hydroxy-1,5,6,7-tetrahydroindazole-4-carboxylic acid
CID 83913361
2-(3-Bromo-7-hydroxy-1,4,5,6-tetrahydroindazol-7-yl)acetic acid
CID 83913830
3-bromo-7-hydroxy-2-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
CID 83913834
3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
CID 83913835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid?
The IUPAC name of 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid (CID 83913358) is 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid is O=C(O)C1(O)CCCc2c(Br)n[nH]c21.
What is the InChIKey of 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid?
The InChIKey is NHLFCCYNAMEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c9-6-4-2-1-3-8(14,7(12)13)5(4)10-11-6/h14H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid?
3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid has a molecular weight of 261.07 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid is sourced from PubChem (CID 83913358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).