dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H14F3N3O7 — CID 169389759

IUPACdimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])ccc2OC(F)(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H14F3N3O7/c1-31-18(27)15-16(13-10-12(26(29)30)8-9-14(13)33-20(21,22)23)24-25(17(15)19(28)32-2)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyURJRRSSAFXNKFQ-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.92
Rot. Bonds6

About dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389759) has the molecular formula C20H14F3N3O7 and a molecular weight of 465.34 g/mol. Its IUPAC name is dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389759
Molecular FormulaC20H14F3N3O7
Molecular Weight465.34 g/mol
Exact Mass465.08
IUPAC Namedimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])ccc2OC(F)(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H14F3N3O7/c1-31-18(27)15-16(13-10-12(26(29)30)8-9-14(13)33-20(21,22)23)24-25(17(15)19(28)32-2)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyURJRRSSAFXNKFQ-UHFFFAOYSA-N
XLogP3.92
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate 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

dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389400
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389742
dimethyl 3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389708
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389759) is dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc([N+](=O)[O-])ccc2OC(F)(F)F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is URJRRSSAFXNKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O7/c1-31-18(27)15-16(13-10-12(26(29)30)8-9-14(13)33-20(21,22)23)24-25(17(15)19(28)32-2)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 465.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).