dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H16FN3O6 — CID 169389708

IUPACdimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)cc(C)cc2[N+](=O)[O-])nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16FN3O6/c1-11-9-13(21)15(14(10-11)24(27)28)17-16(19(25)29-2)18(20(26)30-3)23(22-17)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyRICBAFMIFXTOAS-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.47
Rot. Bonds5

About dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389708) has the molecular formula C20H16FN3O6 and a molecular weight of 413.36 g/mol. Its IUPAC name is dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389708
Molecular FormulaC20H16FN3O6
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Namedimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(F)cc(C)cc2[N+](=O)[O-])nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16FN3O6/c1-11-9-13(21)15(14(10-11)24(27)28)17-16(19(25)29-2)18(20(26)30-3)23(22-17)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyRICBAFMIFXTOAS-UHFFFAOYSA-N
XLogP3.47
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389759
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-[2,6-difluoro-3-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389742

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389708) is dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(F)cc(C)cc2[N+](=O)[O-])nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is RICBAFMIFXTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6/c1-11-9-13(21)15(14(10-11)24(27)28)17-16(19(25)29-2)18(20(26)30-3)23(22-17)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).