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

C13H9IN2O3 — CID 65295301

IUPAC5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3cc(I)cn3)ccc2o1
InChIInChI=1S/C13H9IN2O3/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)
InChIKeySVACUOWHWFEJQJ-UHFFFAOYSA-N
MW368.13 g/mol
LogP2.98
Rot. Bonds3

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

5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295301) has the molecular formula C13H9IN2O3 and a molecular weight of 368.13 g/mol. Its IUPAC name is 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295301
Molecular FormulaC13H9IN2O3
Molecular Weight368.13 g/mol
Exact Mass367.97
IUPAC Name5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Cn3cc(I)cn3)ccc2o1
InChIInChI=1S/C13H9IN2O3/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)
InChIKeySVACUOWHWFEJQJ-UHFFFAOYSA-N
XLogP2.98
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-carbamoylpyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295105
5-[(4-bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65293378
5-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295449
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295006
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
1-[(3,4-difluorophenyl)methyl]-4-iodopyrazole
CID 78997583
5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295104
5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295059
5-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 131049334
2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352253
5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65293989
5-[(3-ethylmorpholin-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295011

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65295301) is 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Cn3cc(I)cn3)ccc2o1.
What is the InChIKey of 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SVACUOWHWFEJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O3/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-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 368.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).