dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C21H18ClFN2O5 — CID 169388919

IUPACdimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1c(Cl)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1F
InChIInChI=1S/C21H18ClFN2O5/c1-4-30-19-14(22)11-10-13(16(19)23)17-15(20(26)28-2)18(21(27)29-3)25(24-17)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyOYWJGEUGBUEUAE-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.30
Rot. Bonds6

About dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388919) has the molecular formula C21H18ClFN2O5 and a molecular weight of 432.84 g/mol. Its IUPAC name is dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388919
Molecular FormulaC21H18ClFN2O5
Molecular Weight432.84 g/mol
Exact Mass432.09
IUPAC Namedimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1c(Cl)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1F
InChIInChI=1S/C21H18ClFN2O5/c1-4-30-19-14(22)11-10-13(16(19)23)17-15(20(26)28-2)18(21(27)29-3)25(24-17)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyOYWJGEUGBUEUAE-UHFFFAOYSA-N
XLogP4.30
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(3-chloro-2-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389766
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388919) is dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCOc1c(Cl)ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1F.
What is the InChIKey of dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is OYWJGEUGBUEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O5/c1-4-30-19-14(22)11-10-13(16(19)23)17-15(20(26)28-2)18(21(27)29-3)25(24-17)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3.
What are the key properties of dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 432.84 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).