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

C13H9N3O5 — CID 28943255

IUPAC3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-10(9-3-1-2-4-11(9)21-12)7-15-6-8(5-14-15)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyLMJISTUFKIQYSK-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.28
Rot. Bonds4

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

3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28943255) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID28943255
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H9N3O5/c17-13(18)12-10(9-3-1-2-4-11(9)21-12)7-15-6-8(5-14-15)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyLMJISTUFKIQYSK-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 28943255) is 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is LMJISTUFKIQYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-13(18)12-10(9-3-1-2-4-11(9)21-12)7-15-6-8(5-14-15)16(19)20/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(4-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-[(4-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28943255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).