[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

C26H21FN2O5 — CID 46695370

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C26H21FN2O5/c1-32-23-13-12-17(14-24(23)33-2)20-15-29(18-8-4-3-5-9-18)28-25(20)26(31)34-16-22(30)19-10-6-7-11-21(19)27/h3-15H,16H2,1-2H3
InChIKeyDEHKORFIMYNWBX-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.74
Rot. Bonds8

About [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate

[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 46695370) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID46695370
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C26H21FN2O5/c1-32-23-13-12-17(14-24(23)33-2)20-15-29(18-8-4-3-5-9-18)28-25(20)26(31)34-16-22(30)19-10-6-7-11-21(19)27/h3-15H,16H2,1-2H3
InChIKeyDEHKORFIMYNWBX-UHFFFAOYSA-N
XLogP4.74
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate 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 [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate (CID 46695370) is [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)OCC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is DEHKORFIMYNWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-32-23-13-12-17(14-24(23)33-2)20-15-29(18-8-4-3-5-9-18)28-25(20)26(31)34-16-22(30)19-10-6-7-11-21(19)27/h3-15H,16H2,1-2H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate?
[2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 46695370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).