4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole

C12H9F4N3O3 — CID 164563902

IUPAC4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2F)cn1
InChIInChI=1S/C12H9F4N3O3/c1-18-5-7(4-17-18)8-2-10(19(20)21)11(3-9(8)13)22-6-12(14,15)16/h2-5H,6H2,1H3
InChIKeyUDVWGWLRNYOMGK-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.08
Rot. Bonds4

About 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole

4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole (PubChem CID 164563902) has the molecular formula C12H9F4N3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole
PubChem CID164563902
Molecular FormulaC12H9F4N3O3
Molecular Weight319.21 g/mol
Exact Mass319.06
IUPAC Name4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2F)cn1
InChIInChI=1S/C12H9F4N3O3/c1-18-5-7(4-17-18)8-2-10(19(20)21)11(3-9(8)13)22-6-12(14,15)16/h2-5H,6H2,1H3
InChIKeyUDVWGWLRNYOMGK-UHFFFAOYSA-N
XLogP3.08
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.08
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'}

Analyze 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
4-Tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
CID 71110601
1-Ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285913
1-Methyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285942
3-Butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole
CID 88970159
4-(3-(difluoromethoxy)-4-nitrophenyl)-1-methyl-1H-pyrazole
CID 89996095
4-Fluoro-1-[[7-(3-nitrophenyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]pyrazole
CID 118981911
1-[2-Ethoxy-5-(trifluoromethyl)phenyl]-3-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]pyrazole
CID 134372470
3-Cyclobutyl-1-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole
CID 134372529
1-Methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 139700272
4-(2-Fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 141188345

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole?
The IUPAC name of 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole (CID 164563902) is 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole is Cn1cc(-c2cc([N+](=O)[O-])c(OCC(F)(F)F)cc2F)cn1.
What is the InChIKey of 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole?
The InChIKey is UDVWGWLRNYOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O3/c1-18-5-7(4-17-18)8-2-10(19(20)21)11(3-9(8)13)22-6-12(14,15)16/h2-5H,6H2,1H3.
What are the key properties of 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole?
4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole has a molecular weight of 319.21 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-nitro-4-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazole is sourced from PubChem (CID 164563902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).