dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate

C23H17F3N4O4 — CID 169389829

IUPACdimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-n3cc(C(F)(F)F)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H17F3N4O4/c1-33-21(31)18-19(28-30(20(18)22(32)34-2)17-6-4-3-5-7-17)14-8-10-16(11-9-14)29-13-15(12-27-29)23(24,25)26/h3-13H,1-2H3
InChIKeyGNFSEUHBAOAMRM-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.32
Rot. Bonds5

About dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate (PubChem CID 169389829) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
PubChem CID169389829
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Namedimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-n3cc(C(F)(F)F)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H17F3N4O4/c1-33-21(31)18-19(28-30(20(18)22(32)34-2)17-6-4-3-5-7-17)14-8-10-16(11-9-14)29-13-15(12-27-29)23(24,25)26/h3-13H,1-2H3
InChIKeyGNFSEUHBAOAMRM-UHFFFAOYSA-N
XLogP4.32
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
CID 169388583
dimethyl 3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389720
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 1-phenyl-3-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169389718
dimethyl 1-phenyl-3-[3-(trifluoromethyl)-1-benzothiophen-5-yl]pyrazole-4,5-dicarboxylate
CID 169389750
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389522

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate (CID 169389829) is dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(-n3cc(C(F)(F)F)cn3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate?
The InChIKey is GNFSEUHBAOAMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-33-21(31)18-19(28-30(20(18)22(32)34-2)17-6-4-3-5-7-17)14-8-10-16(11-9-14)29-13-15(12-27-29)23(24,25)26/h3-13H,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate has a molecular weight of 470.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).