1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone

C13H9N3O4 — CID 62025486

IUPAC1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)c1cc2ccccc2o1
InChIInChI=1S/C13H9N3O4/c17-10(8-15-6-5-13(14-15)16(18)19)12-7-9-3-1-2-4-11(9)20-12/h1-7H,8H2
InChIKeyHVBWQEOODGXLQZ-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.42
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone

1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 62025486) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID62025486
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)c1cc2ccccc2o1
InChIInChI=1S/C13H9N3O4/c17-10(8-15-6-5-13(14-15)16(18)19)12-7-9-3-1-2-4-11(9)20-12/h1-7H,8H2
InChIKeyHVBWQEOODGXLQZ-UHFFFAOYSA-N
XLogP2.42
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone (CID 62025486) is 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is HVBWQEOODGXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-10(8-15-6-5-13(14-15)16(18)19)12-7-9-3-1-2-4-11(9)20-12/h1-7H,8H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 271.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 62025486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).