2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one

C9H6FN3O3 — CID 141287326

IUPAC2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6FN3O3/c10-6-1-3-7(4-2-6)12-5-8(13(15)16)9(14)11-12/h1-5H,(H,11,14)
InChIKeyNWVKCOUFXCBKPY-UHFFFAOYSA-N
MW223.16 g/mol
LogP1.21
Rot. Bonds2

About 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one

2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one (PubChem CID 141287326) has the molecular formula C9H6FN3O3 and a molecular weight of 223.16 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one
PubChem CID141287326
Molecular FormulaC9H6FN3O3
Molecular Weight223.16 g/mol
Exact Mass223.04
IUPAC Name2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one
SMILESO=c1[nH]n(-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6FN3O3/c10-6-1-3-7(4-2-6)12-5-8(13(15)16)9(14)11-12/h1-5H,(H,11,14)
InChIKeyNWVKCOUFXCBKPY-UHFFFAOYSA-N
XLogP1.21
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one
CID 83889889
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-(4-fluoro-3-nitrophenyl)imidazolidin-2-one
CID 115370462
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
7-chloro-5-(4-fluorophenyl)-8-nitro-2H-pyrazolo[4,3-c]quinolin-3-one
CID 1208371
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one?
The IUPAC name of 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one (CID 141287326) is 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one is O=c1[nH]n(-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one?
The InChIKey is NWVKCOUFXCBKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O3/c10-6-1-3-7(4-2-6)12-5-8(13(15)16)9(14)11-12/h1-5H,(H,11,14).
What are the key properties of 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one?
2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one has a molecular weight of 223.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one is sourced from PubChem (CID 141287326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).