dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate

C20H15F3N2O5 — CID 169390229

IUPACdimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)cc(F)c(F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15F3N2O5/c1-28-12-9-11(21)15(22)16(23)13(12)17-14(19(26)29-2)18(20(27)30-3)25(24-17)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyUFNAJYHCHPRDFR-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.54
Rot. Bonds5

About dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 169390229) has the molecular formula C20H15F3N2O5 and a molecular weight of 420.34 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
PubChem CID169390229
Molecular FormulaC20H15F3N2O5
Molecular Weight420.34 g/mol
Exact Mass420.09
IUPAC Namedimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)cc(F)c(F)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15F3N2O5/c1-28-12-9-11(21)15(22)16(23)13(12)17-14(19(26)29-2)18(20(27)30-3)25(24-17)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyUFNAJYHCHPRDFR-UHFFFAOYSA-N
XLogP3.54
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389742
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(4-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate (CID 169390229) is dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(OC)cc(F)c(F)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is UFNAJYHCHPRDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5/c1-28-12-9-11(21)15(22)16(23)13(12)17-14(19(26)29-2)18(20(27)30-3)25(24-17)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 420.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).