5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C14H8F3N3O3 — CID 10639622

IUPAC5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)13-8-11(12-2-1-7-23-12)19(18-13)9-3-5-10(6-4-9)20(21)22/h1-8H
InChIKeyUUBNLARPOTWPST-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.06
Rot. Bonds3

About 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10639622) has the molecular formula C14H8F3N3O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10639622
Molecular FormulaC14H8F3N3O3
Molecular Weight323.23 g/mol
Exact Mass323.05
IUPAC Name5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)13-8-11(12-2-1-7-23-12)19(18-13)9-3-5-10(6-4-9)20(21)22/h1-8H
InChIKeyUUBNLARPOTWPST-UHFFFAOYSA-N
XLogP4.06
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 10639622) is 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1.
What is the InChIKey of 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UUBNLARPOTWPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3/c15-14(16,17)13-8-11(12-2-1-7-23-12)19(18-13)9-3-5-10(6-4-9)20(21)22/h1-8H.
What are the key properties of 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 323.23 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10639622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).