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

C12H11FN4O3 — CID 106211222

IUPAC2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)c1cn[nH]c1
InChIInChI=1S/C12H11FN4O3/c1-7(8-5-14-15-6-8)16-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-7H,1H3,(H,14,15)(H,16,18)
InChIKeyKAETUMJERLNGCT-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.95
Rot. Bonds4

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

2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 106211222) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID106211222
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)c1cn[nH]c1
InChIInChI=1S/C12H11FN4O3/c1-7(8-5-14-15-6-8)16-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-7H,1H3,(H,14,15)(H,16,18)
InChIKeyKAETUMJERLNGCT-UHFFFAOYSA-N
XLogP1.95
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.95
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

2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856245
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
2-fluoro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61053649
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
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217826
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
2-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 43524403
2-amino-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 106218076
2-amino-5-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208042

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 106211222) is 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc([N+](=O)[O-])ccc1F)c1cn[nH]c1.
What is the InChIKey of 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is KAETUMJERLNGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7(8-5-14-15-6-8)16-12(18)10-4-9(17(19)20)2-3-11(10)13/h2-7H,1H3,(H,14,15)(H,16,18).
What are the key properties of 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 278.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 106211222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).