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

C13H9N3O5 — CID 61176058

IUPAC3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)7-15-6-5-11(14-15)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyXMLYNHWTIKJOKT-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.28
Rot. Bonds4

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

3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 61176058) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID61176058
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)7-15-6-5-11(14-15)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyXMLYNHWTIKJOKT-UHFFFAOYSA-N
XLogP2.28
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-methyl-1H-pyrazol-4-yl)benzofuran-2-carboxylic acid
CID 54587027
3-(1-Phenyl-1h-pyrazol-4-yl)benzofuran-2-carboxylic
CID 13507350
3-(1H-pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 28943241
3-[(3,5-Dimethylpyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943247
3-[(4-Nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943255
3-[(4-Bromopyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 54909460
3-[(4-Chloropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 54909724
5-Methyl-4-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 55054338
3-[(4-Methylpyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 60872523
3-[(3-Nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 61176061
3-Methyl-5-[(3-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 61176230
1-(1-Benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62025486

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 61176058) is 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is XMLYNHWTIKJOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13(18)12-9(8-3-1-2-4-10(8)21-12)7-15-6-5-11(14-15)16(19)20/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 61176058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).