3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid

C12H12BrIN2O3 — CID 141395757

IUPAC3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid
SMILESCOCCCn1nc(Br)c2c(I)cc(C(=O)O)cc21
InChIInChI=1S/C12H12BrIN2O3/c1-19-4-2-3-16-9-6-7(12(17)18)5-8(14)10(9)11(13)15-16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyAPOVZJSOVBDQEA-UHFFFAOYSA-N
MW439.05 g/mol
LogP3.14
Rot. Bonds5

About 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid

3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid (PubChem CID 141395757) has the molecular formula C12H12BrIN2O3 and a molecular weight of 439.05 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid
PubChem CID141395757
Molecular FormulaC12H12BrIN2O3
Molecular Weight439.05 g/mol
Exact Mass437.91
IUPAC Name3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid
SMILESCOCCCn1nc(Br)c2c(I)cc(C(=O)O)cc21
InChIInChI=1S/C12H12BrIN2O3/c1-19-4-2-3-16-9-6-7(12(17)18)5-8(14)10(9)11(13)15-16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyAPOVZJSOVBDQEA-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.05
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid?
The IUPAC name of 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid (CID 141395757) is 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid.
What is the SMILES notation for 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid?
The canonical SMILES for 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid is COCCCn1nc(Br)c2c(I)cc(C(=O)O)cc21.
What is the InChIKey of 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid?
The InChIKey is APOVZJSOVBDQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O3/c1-19-4-2-3-16-9-6-7(12(17)18)5-8(14)10(9)11(13)15-16/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid?
3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid has a molecular weight of 439.05 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid is sourced from PubChem (CID 141395757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).