1-(4-nitro-1-phenylpyrazol-3-yl)ethanone

C11H9N3O3 — CID 58234886

IUPAC1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8(15)11-10(14(16)17)7-13(12-11)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCXTYMBNOBNWIJQ-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone

1-(4-nitro-1-phenylpyrazol-3-yl)ethanone (PubChem CID 58234886) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
PubChem CID58234886
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8(15)11-10(14(16)17)7-13(12-11)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCXTYMBNOBNWIJQ-UHFFFAOYSA-N
XLogP1.98
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitro-1-phenylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone (CID 58234886) is 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone is CC(=O)c1nn(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone?
The InChIKey is CXTYMBNOBNWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8(15)11-10(14(16)17)7-13(12-11)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone?
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone has a molecular weight of 231.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1-phenylpyrazol-3-yl)ethanone is sourced from PubChem (CID 58234886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).