3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid

C27H22F3N3O2 — CID 141260656

IUPAC3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1Cc2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)[nH]n3)cc2C1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)23-13-19(8-9-22(23)17-4-2-1-3-5-17)25-14-24(31-32-25)18-6-7-20-15-33(11-10-26(34)35)16-21(20)12-18/h1-9,12-14H,10-11,15-16H2,(H,31,32)(H,34,35)
InChIKeyKWZGDCYFPWQXRH-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.22
Rot. Bonds6

About 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid

3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid (PubChem CID 141260656) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid
PubChem CID141260656
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1Cc2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)[nH]n3)cc2C1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)23-13-19(8-9-22(23)17-4-2-1-3-5-17)25-14-24(31-32-25)18-6-7-20-15-33(11-10-26(34)35)16-21(20)12-18/h1-9,12-14H,10-11,15-16H2,(H,31,32)(H,34,35)
InChIKeyKWZGDCYFPWQXRH-UHFFFAOYSA-N
XLogP6.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid (CID 141260656) is 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid is O=C(O)CCN1Cc2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)[nH]n3)cc2C1.
What is the InChIKey of 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid?
The InChIKey is KWZGDCYFPWQXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)23-13-19(8-9-22(23)17-4-2-1-3-5-17)25-14-24(31-32-25)18-6-7-20-15-33(11-10-26(34)35)16-21(20)12-18/h1-9,12-14H,10-11,15-16H2,(H,31,32)(H,34,35).
What are the key properties of 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid?
3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid has a molecular weight of 477.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid is sourced from PubChem (CID 141260656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).