dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H20ClF3N2O5 — CID 169389021

IUPACdimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H20ClF3N2O5/c1-36-25(34)22-23(32-33(24(22)26(35)37-2)19-9-4-3-5-10-19)20-14-18(28)11-12-21(20)38-15-16-7-6-8-17(13-16)27(29,30)31/h3-14H,15H2,1-2H3
InChIKeyKBOZALORLBYTLA-UHFFFAOYSA-N
MW544.91 g/mol
LogP6.36
Rot. Bonds7

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

dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389021) has the molecular formula C27H20ClF3N2O5 and a molecular weight of 544.91 g/mol. Its IUPAC name is dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389021
Molecular FormulaC27H20ClF3N2O5
Molecular Weight544.91 g/mol
Exact Mass544.10
IUPAC Namedimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H20ClF3N2O5/c1-36-25(34)22-23(32-33(24(22)26(35)37-2)19-9-4-3-5-10-19)20-14-18(28)11-12-21(20)38-15-16-7-6-8-17(13-16)27(29,30)31/h3-14H,15H2,1-2H3
InChIKeyKBOZALORLBYTLA-UHFFFAOYSA-N
XLogP6.36
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388827
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389021) is dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Cl)ccc2OCc2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KBOZALORLBYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O5/c1-36-25(34)22-23(32-33(24(22)26(35)37-2)19-9-4-3-5-10-19)20-14-18(28)11-12-21(20)38-15-16-7-6-8-17(13-16)27(29,30)31/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 544.91 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).