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

C8H9BrN2O2 — CID 83912871

IUPAC3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
SMILESO=C(O)C1CCCc2c(Br)n[nH]c21
InChIInChI=1S/C8H9BrN2O2/c9-7-4-2-1-3-5(8(12)13)6(4)10-11-7/h5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMFVQVEFIPPZDOP-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.68
Rot. Bonds1

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

3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid (PubChem CID 83912871) 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-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
PubChem CID83912871
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid
SMILESO=C(O)C1CCCc2c(Br)n[nH]c21
InChIInChI=1S/C8H9BrN2O2/c9-7-4-2-1-3-5(8(12)13)6(4)10-11-7/h5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMFVQVEFIPPZDOP-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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid?
The IUPAC name of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid (CID 83912871) is 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid is O=C(O)C1CCCc2c(Br)n[nH]c21.
What is the InChIKey of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid?
The InChIKey is MFVQVEFIPPZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-7-4-2-1-3-5(8(12)13)6(4)10-11-7/h5H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-carboxylic acid?
3-bromo-4,5,6,7-tetrahydro-1H-indazole-7-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-7-carboxylic acid is sourced from PubChem (CID 83912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).