1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C13H11F2N3O3 — CID 2127029

IUPAC1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O3/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3
InChIKeyYSIJJVUOKSRFLK-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.57
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 2127029) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID2127029
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F2N3O3/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3
InChIKeyYSIJJVUOKSRFLK-UHFFFAOYSA-N
XLogP2.57
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.57
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-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 2127029) is 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is YSIJJVUOKSRFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-7-13(18(20)21)8(2)17(16-7)6-12(19)9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 295.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 2127029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).