1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C10H6F3N3O2 — CID 2809247

IUPAC1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-6-15(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyDTRAGIYUHHLQOB-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.80
Rot. Bonds2

About 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 2809247) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID2809247
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-6-15(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyDTRAGIYUHHLQOB-UHFFFAOYSA-N
XLogP2.80
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.80
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 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 2809247) is 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is DTRAGIYUHHLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)9-5-6-15(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H.
What are the key properties of 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 257.17 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2809247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).