5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C13H9BrN2O3 — CID 65293378

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3cc(Br)cn3)ccc2o1
InChIInChI=1S/C13H9BrN2O3/c14-10-5-15-16(7-10)6-8-1-2-11-9(3-8)4-12(19-11)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyLMJFHDFYZWSXBK-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.14
Rot. Bonds3

About 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65293378) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65293378
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3cc(Br)cn3)ccc2o1
InChIInChI=1S/C13H9BrN2O3/c14-10-5-15-16(7-10)6-8-1-2-11-9(3-8)4-12(19-11)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyLMJFHDFYZWSXBK-UHFFFAOYSA-N
XLogP3.14
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65293378) is 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Cn3cc(Br)cn3)ccc2o1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is LMJFHDFYZWSXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-10-5-15-16(7-10)6-8-1-2-11-9(3-8)4-12(19-11)13(17)18/h1-5,7H,6H2,(H,17,18).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 321.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).