2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone

C13H13N3O3 — CID 3580069

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O3/c1-9-6-10(2)15(14-9)8-13(17)11-4-3-5-12(7-11)16(18)19/h3-7H,8H2,1-2H3
InChIKeyHIXLZDUAEURDJG-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.29
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 3580069) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID3580069
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1cc(C)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O3/c1-9-6-10(2)15(14-9)8-13(17)11-4-3-5-12(7-11)16(18)19/h3-7H,8H2,1-2H3
InChIKeyHIXLZDUAEURDJG-UHFFFAOYSA-N
XLogP2.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.29
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 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone (CID 3580069) is 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone is Cc1cc(C)n(CC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is HIXLZDUAEURDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-6-10(2)15(14-9)8-13(17)11-4-3-5-12(7-11)16(18)19/h3-7H,8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 259.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 3580069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).