1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid

C13H8BrN3O3 — CID 65347894

IUPAC1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Br)cn2)nc1-c1ccco1
InChIInChI=1S/C13H8BrN3O3/c14-8-3-4-11(15-6-8)17-7-9(13(18)19)12(16-17)10-2-1-5-20-10/h1-7H,(H,18,19)
InChIKeyHSESTEALACRZIM-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.99
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid

1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid (PubChem CID 65347894) has the molecular formula C13H8BrN3O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid
PubChem CID65347894
Molecular FormulaC13H8BrN3O3
Molecular Weight334.13 g/mol
Exact Mass332.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Br)cn2)nc1-c1ccco1
InChIInChI=1S/C13H8BrN3O3/c14-8-3-4-11(15-6-8)17-7-9(13(18)19)12(16-17)10-2-1-5-20-10/h1-7H,(H,18,19)
InChIKeyHSESTEALACRZIM-UHFFFAOYSA-N
XLogP2.99
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid (CID 65347894) is 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Br)cn2)nc1-c1ccco1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is HSESTEALACRZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3/c14-8-3-4-11(15-6-8)17-7-9(13(18)19)12(16-17)10-2-1-5-20-10/h1-7H,(H,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid?
1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 334.13 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 65347894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).