5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide

C13H13BrFN3O2 — CID 52947887

IUPAC5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIInChI=1S/C13H12FN3O2.BrH/c14-12-8(2-1-5-15-12)7-3-4-10-9(6-7)11(13(18)19)17-16-10;/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19);1H
InChIKeyPTXSRXMWKZCDBK-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.49
Rot. Bonds2

About 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide

5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide (PubChem CID 52947887) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide
PubChem CID52947887
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIInChI=1S/C13H12FN3O2.BrH/c14-12-8(2-1-5-15-12)7-3-4-10-9(6-7)11(13(18)19)17-16-10;/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19);1H
InChIKeyPTXSRXMWKZCDBK-UHFFFAOYSA-N
XLogP2.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide (CID 52947887) is 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide is Br.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide?
The InChIKey is PTXSRXMWKZCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2.BrH/c14-12-8(2-1-5-15-12)7-3-4-10-9(6-7)11(13(18)19)17-16-10;/h1-2,5,7H,3-4,6H2,(H,16,17)(H,18,19);1H.
What are the key properties of 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide?
5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide has a molecular weight of 342.17 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid;hydrobromide is sourced from PubChem (CID 52947887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).