4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one

C10H4F3N3O3 — CID 67601466

IUPAC4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1N=NC(C(F)(F)F)=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H4F3N3O3/c11-10(12,13)8-7(9(17)15-14-8)5-1-3-6(4-2-5)16(18)19/h1-4H
InChIKeyNDQRMONPMNQERD-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.86
Rot. Bonds2

About 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one

4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 67601466) has the molecular formula C10H4F3N3O3 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one
PubChem CID67601466
Molecular FormulaC10H4F3N3O3
Molecular Weight271.15 g/mol
Exact Mass271.02
IUPAC Name4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1N=NC(C(F)(F)F)=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H4F3N3O3/c11-10(12,13)8-7(9(17)15-14-8)5-1-3-6(4-2-5)16(18)19/h1-4H
InChIKeyNDQRMONPMNQERD-UHFFFAOYSA-N
XLogP2.86
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one (CID 67601466) is 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one is O=C1N=NC(C(F)(F)F)=C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is NDQRMONPMNQERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O3/c11-10(12,13)8-7(9(17)15-14-8)5-1-3-6(4-2-5)16(18)19/h1-4H.
What are the key properties of 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one?
4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 271.15 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 67601466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).