dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C21H18F2N2O4 — CID 169390112

IUPACdimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2CC(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H18F2N2O4/c1-28-20(26)17-18(15-11-7-6-8-13(15)12-16(22)23)24-25(19(17)21(27)29-2)14-9-4-3-5-10-14/h3-11,16H,12H2,1-2H3
InChIKeyYWCVAFAWPWKKGA-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.92
Rot. Bonds6

About dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390112) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390112
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namedimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2CC(F)F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H18F2N2O4/c1-28-20(26)17-18(15-11-7-6-8-13(15)12-16(22)23)24-25(19(17)21(27)29-2)14-9-4-3-5-10-14/h3-11,16H,12H2,1-2H3
InChIKeyYWCVAFAWPWKKGA-UHFFFAOYSA-N
XLogP3.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387872
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388067
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
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
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169390112) is dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2CC(F)F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is YWCVAFAWPWKKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-28-20(26)17-18(15-11-7-6-8-13(15)12-16(22)23)24-25(19(17)21(27)29-2)14-9-4-3-5-10-14/h3-11,16H,12H2,1-2H3.
What are the key properties of dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 400.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).