3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid

C13H17BrN2O3 — CID 175749280

IUPAC3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESO=C(O)C1CCc2c(c(Br)nn2C2CCOCC2)C1
InChIInChI=1S/C13H17BrN2O3/c14-12-10-7-8(13(17)18)1-2-11(10)16(15-12)9-3-5-19-6-4-9/h8-9H,1-7H2,(H,17,18)
InChIKeyABBYCXPKLVOAKV-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.19
Rot. Bonds2

About 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid

3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid (PubChem CID 175749280) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
PubChem CID175749280
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid
SMILESO=C(O)C1CCc2c(c(Br)nn2C2CCOCC2)C1
InChIInChI=1S/C13H17BrN2O3/c14-12-10-7-8(13(17)18)1-2-11(10)16(15-12)9-3-5-19-6-4-9/h8-9H,1-7H2,(H,17,18)
InChIKeyABBYCXPKLVOAKV-UHFFFAOYSA-N
XLogP2.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The IUPAC name of 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid (CID 175749280) is 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid is O=C(O)C1CCc2c(c(Br)nn2C2CCOCC2)C1.
What is the InChIKey of 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
The InChIKey is ABBYCXPKLVOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-10-7-8(13(17)18)1-2-11(10)16(15-12)9-3-5-19-6-4-9/h8-9H,1-7H2,(H,17,18).
What are the key properties of 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid?
3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylic acid is sourced from PubChem (CID 175749280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).