5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one

C10H7F2N3O3 — CID 62880683

IUPAC5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)F)=NN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2N3O3/c11-10(12)8-5-9(16)14(13-8)6-2-1-3-7(4-6)15(17)18/h1-4,10H,5H2
InChIKeyVWYDXAMODQISCP-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.95
Rot. Bonds3

About 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one

5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 62880683) has the molecular formula C10H7F2N3O3 and a molecular weight of 255.18 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one
PubChem CID62880683
Molecular FormulaC10H7F2N3O3
Molecular Weight255.18 g/mol
Exact Mass255.05
IUPAC Name5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)F)=NN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2N3O3/c11-10(12)8-5-9(16)14(13-8)6-2-1-3-7(4-6)15(17)18/h1-4,10H,5H2
InChIKeyVWYDXAMODQISCP-UHFFFAOYSA-N
XLogP1.95
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
CID 43121518
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
5-(difluoromethyl)-2-(2,4-dimethylphenyl)-4H-pyrazol-3-one
CID 62881726
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318603
N-[1-(3,5-dichloro-4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318606
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one (CID 62880683) is 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one is O=C1CC(C(F)F)=NN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is VWYDXAMODQISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3/c11-10(12)8-5-9(16)14(13-8)6-2-1-3-7(4-6)15(17)18/h1-4,10H,5H2.
What are the key properties of 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one?
5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 255.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(3-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 62880683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).