1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole

C14H8F3N3O2S — CID 2796021

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(-c2cccs2)n1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)9-3-4-11(12(8-9)20(21)22)19-6-5-10(18-19)13-2-1-7-23-13/h1-8H
InChIKeyBYACMUXIPOWEAM-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.53
Rot. Bonds3

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole

1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole (PubChem CID 2796021) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole
PubChem CID2796021
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(-c2cccs2)n1
InChIInChI=1S/C14H8F3N3O2S/c15-14(16,17)9-3-4-11(12(8-9)20(21)22)19-6-5-10(18-19)13-2-1-7-23-13/h1-8H
InChIKeyBYACMUXIPOWEAM-UHFFFAOYSA-N
XLogP4.53
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.53
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 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole (CID 2796021) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(-c2cccs2)n1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole?
The InChIKey is BYACMUXIPOWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c15-14(16,17)9-3-4-11(12(8-9)20(21)22)19-6-5-10(18-19)13-2-1-7-23-13/h1-8H.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole?
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole has a molecular weight of 339.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-thiophen-2-ylpyrazole is sourced from PubChem (CID 2796021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).