2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C12H10F2N4O3 — CID 103856245

IUPAC2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)c([N+](=O)[O-])cc1F)c1cn[nH]c1
InChIInChI=1S/C12H10F2N4O3/c1-6(7-4-15-16-5-7)17-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-6H,1H3,(H,15,16)(H,17,19)
InChIKeyAOGNBNSNUAZXID-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.09
Rot. Bonds4

About 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 103856245) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID103856245
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)c([N+](=O)[O-])cc1F)c1cn[nH]c1
InChIInChI=1S/C12H10F2N4O3/c1-6(7-4-15-16-5-7)17-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-6H,1H3,(H,15,16)(H,17,19)
InChIKeyAOGNBNSNUAZXID-UHFFFAOYSA-N
XLogP2.09
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
2-amino-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 106218076
2,5-difluoro-4-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 115750799
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218033
2,5-difluoro-4-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 104699258
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
2-chloro-4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103855757
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 103856245) is 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc(F)c([N+](=O)[O-])cc1F)c1cn[nH]c1.
What is the InChIKey of 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is AOGNBNSNUAZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-6(7-4-15-16-5-7)17-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-6H,1H3,(H,15,16)(H,17,19).
What are the key properties of 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 296.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 103856245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).