2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid

C13H8BrN3O2 — CID 54909506

IUPAC2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-n2cc(Br)cn2)nc2ccccc12
InChIInChI=1S/C13H8BrN3O2/c14-8-6-15-17(7-8)12-5-10(13(18)19)9-3-1-2-4-11(9)16-12/h1-7H,(H,18,19)
InChIKeyMSDQQXDVNQNIKX-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid

2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid (PubChem CID 54909506) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid
PubChem CID54909506
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-n2cc(Br)cn2)nc2ccccc12
InChIInChI=1S/C13H8BrN3O2/c14-8-6-15-17(7-8)12-5-10(13(18)19)9-3-1-2-4-11(9)16-12/h1-7H,(H,18,19)
InChIKeyMSDQQXDVNQNIKX-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid (CID 54909506) is 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid is O=C(O)c1cc(-n2cc(Br)cn2)nc2ccccc12.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid?
The InChIKey is MSDQQXDVNQNIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-8-6-15-17(7-8)12-5-10(13(18)19)9-3-1-2-4-11(9)16-12/h1-7H,(H,18,19).
What are the key properties of 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid?
2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid has a molecular weight of 318.13 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 54909506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).