3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid

C27H19F3N2O6 — CID 169388583

IUPAC3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)c1c(-c2ccc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H19F3N2O6/c1-37-25(35)21-22(31-32(23(21)26(36)38-2)20-6-4-3-5-7-20)16-10-8-15(9-11-16)17-12-18(24(33)34)14-19(13-17)27(28,29)30/h3-14H,1-2H3,(H,33,34)
InChIKeyVCQSDZGKQSPCTQ-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.50
Rot. Bonds6

About 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid

3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 169388583) has the molecular formula C27H19F3N2O6 and a molecular weight of 524.45 g/mol. Its IUPAC name is 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID169388583
Molecular FormulaC27H19F3N2O6
Molecular Weight524.45 g/mol
Exact Mass524.12
IUPAC Name3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCOC(=O)c1c(-c2ccc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H19F3N2O6/c1-37-25(35)21-22(31-32(23(21)26(36)38-2)20-6-4-3-5-7-20)16-10-8-15(9-11-16)17-12-18(24(33)34)14-19(13-17)27(28,29)30/h3-14H,1-2H3,(H,33,34)
InChIKeyVCQSDZGKQSPCTQ-UHFFFAOYSA-N
XLogP5.50
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-phenyl-3-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-4,5-dicarboxylate
CID 169389829
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
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-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
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-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389522
dimethyl 3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid (CID 169388583) is 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid is COC(=O)c1c(-c2ccc(-c3cc(C(=O)O)cc(C(F)(F)F)c3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is VCQSDZGKQSPCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O6/c1-37-25(35)21-22(31-32(23(21)26(36)38-2)20-6-4-3-5-7-20)16-10-8-15(9-11-16)17-12-18(24(33)34)14-19(13-17)27(28,29)30/h3-14H,1-2H3,(H,33,34).
What are the key properties of 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid?
3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 524.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169388583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).