1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid

C15H6ClF3IN3O3 — CID 90039656

IUPAC1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(I)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C15H6ClF3IN3O3/c16-8-3-1-2-7(15(17,18)19)10(8)13(24)23-9-4-6(14(25)26)5-21-11(9)12(20)22-23/h1-5H,(H,25,26)
InChIKeyNHSVZEVFJKNUHI-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.09
Rot. Bonds2

About 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid (PubChem CID 90039656) has the molecular formula C15H6ClF3IN3O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid
PubChem CID90039656
Molecular FormulaC15H6ClF3IN3O3
Molecular Weight495.58 g/mol
Exact Mass494.91
IUPAC Name1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(I)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C15H6ClF3IN3O3/c16-8-3-1-2-7(15(17,18)19)10(8)13(24)23-9-4-6(14(25)26)5-21-11(9)12(20)22-23/h1-5H,(H,25,26)
InChIKeyNHSVZEVFJKNUHI-UHFFFAOYSA-N
XLogP4.09
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid (CID 90039656) is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(I)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid?
The InChIKey is NHSVZEVFJKNUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF3IN3O3/c16-8-3-1-2-7(15(17,18)19)10(8)13(24)23-9-4-6(14(25)26)5-21-11(9)12(20)22-23/h1-5H,(H,25,26).
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid?
1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodopyrazolo[4,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 90039656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).