dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C21H19FN2O6 — CID 169388076

IUPACdimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)cc2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H19FN2O6/c1-27-15-10-13(14(22)11-16(15)28-2)18-17(20(25)29-3)19(21(26)30-4)24(23-18)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyMNTGVUZEAPHYAQ-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.27
Rot. Bonds6

About dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388076) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388076
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Namedimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)cc2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H19FN2O6/c1-27-15-10-13(14(22)11-16(15)28-2)18-17(20(25)29-3)19(21(26)30-4)24(23-18)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyMNTGVUZEAPHYAQ-UHFFFAOYSA-N
XLogP3.27
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
CID 169387582
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388076) is dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(OC)c(OC)cc2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MNTGVUZEAPHYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-27-15-10-13(14(22)11-16(15)28-2)18-17(20(25)29-3)19(21(26)30-4)24(23-18)12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 414.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).