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

C21H17F3N2O5 — CID 169388920

IUPACdimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H17F3N2O5/c1-29-15-11-12(9-10-14(15)21(22,23)24)17-16(19(27)30-2)18(20(28)31-3)26(25-17)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyNSRVFUQQBGIQEG-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.14
Rot. Bonds5

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

dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388920) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388920
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Namedimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)(F)F)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H17F3N2O5/c1-29-15-11-12(9-10-14(15)21(22,23)24)17-16(19(27)30-2)18(20(28)31-3)26(25-17)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyNSRVFUQQBGIQEG-UHFFFAOYSA-N
XLogP4.14
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169389718
dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389720
dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
CID 169389750
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388295
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
CID 169388583
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
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-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388920) is dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C(F)(F)F)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is NSRVFUQQBGIQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-29-15-11-12(9-10-14(15)21(22,23)24)17-16(19(27)30-2)18(20(28)31-3)26(25-17)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 434.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).