5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole

C10H4ClF3N4O4 — CID 15548326

IUPAC5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H4ClF3N4O4/c11-9-4-8(10(12,13)14)15-16(9)6-2-1-5(17(19)20)3-7(6)18(21)22/h1-4H
InChIKeyKHLHJSFKGXPGRT-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.36
Rot. Bonds3

About 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole

5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 15548326) has the molecular formula C10H4ClF3N4O4 and a molecular weight of 336.61 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID15548326
Molecular FormulaC10H4ClF3N4O4
Molecular Weight336.61 g/mol
Exact Mass335.99
IUPAC Name5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H4ClF3N4O4/c11-9-4-8(10(12,13)14)15-16(9)6-2-1-5(17(19)20)3-7(6)18(21)22/h1-4H
InChIKeyKHLHJSFKGXPGRT-UHFFFAOYSA-N
XLogP3.36
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole (CID 15548326) is 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is KHLHJSFKGXPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N4O4/c11-9-4-8(10(12,13)14)15-16(9)6-2-1-5(17(19)20)3-7(6)18(21)22/h1-4H.
What are the key properties of 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole?
5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 336.61 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15548326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).