5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole

C11H6ClF4N3O2 — CID 66015918

IUPAC5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H6ClF4N3O2/c1-5-4-6(13)2-3-7(5)18-10(12)8(19(20)21)9(17-18)11(14,15)16/h2-4H,1H3
InChIKeySGBBRZZVKJJPCF-UHFFFAOYSA-N
MW323.63 g/mol
LogP3.90
Rot. Bonds2

About 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole

5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 66015918) has the molecular formula C11H6ClF4N3O2 and a molecular weight of 323.63 g/mol. Its IUPAC name is 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID66015918
Molecular FormulaC11H6ClF4N3O2
Molecular Weight323.63 g/mol
Exact Mass323.01
IUPAC Name5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCc1cc(F)ccc1-n1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H6ClF4N3O2/c1-5-4-6(13)2-3-7(5)18-10(12)8(19(20)21)9(17-18)11(14,15)16/h2-4H,1H3
InChIKeySGBBRZZVKJJPCF-UHFFFAOYSA-N
XLogP3.90
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 53.90
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'}

Analyze 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-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-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole (CID 66015918) is 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole is Cc1cc(F)ccc1-n1nc(C(F)(F)F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is SGBBRZZVKJJPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N3O2/c1-5-4-6(13)2-3-7(5)18-10(12)8(19(20)21)9(17-18)11(14,15)16/h2-4H,1H3.
What are the key properties of 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole?
5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 323.63 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66015918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).