dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H15F3N2O4 — CID 169389734

IUPACdimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2C(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15F3N2O4/c1-28-19(26)15-16(14-12(18(22)23)9-6-10-13(14)21)24-25(17(15)20(27)29-2)11-7-4-3-5-8-11/h3-10,18H,1-2H3
InChIKeyAHWNXBMBZBLLDA-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.19
Rot. Bonds5

About dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389734) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389734
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Namedimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2C(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15F3N2O4/c1-28-19(26)15-16(14-12(18(22)23)9-6-10-13(14)21)24-25(17(15)20(27)29-2)11-7-4-3-5-8-11/h3-10,18H,1-2H3
InChIKeyAHWNXBMBZBLLDA-UHFFFAOYSA-N
XLogP4.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389734) is dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(F)cccc2C(F)F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is AHWNXBMBZBLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-28-19(26)15-16(14-12(18(22)23)9-6-10-13(14)21)24-25(17(15)20(27)29-2)11-7-4-3-5-8-11/h3-10,18H,1-2H3.
What are the key properties of dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 404.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).