3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C13H9BrN2O3 — CID 54909460

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cc(Br)cn1
InChIInChI=1S/C13H9BrN2O3/c14-8-5-15-16(6-8)7-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyKORLLOUTCODFDM-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.14
Rot. Bonds3

About 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 54909460) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID54909460
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cc(Br)cn1
InChIInChI=1S/C13H9BrN2O3/c14-8-5-15-16(6-8)7-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyKORLLOUTCODFDM-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 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 54909460) is 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1cc(Br)cn1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KORLLOUTCODFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-8-5-15-16(6-8)7-10-9-3-1-2-4-11(9)19-12(10)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(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 3-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54909460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).