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

C27H20F3N3O2 — CID 141318669

IUPAC3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)[nH]n3)ccc21
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)22-8-6-19(15-21(22)17-4-2-1-3-5-17)24-16-23(31-32-24)18-7-9-25-20(14-18)10-12-33(25)13-11-26(34)35/h1-10,12,14-16H,11,13H2,(H,31,32)(H,34,35)
InChIKeyFMQSJXIZEXYPMA-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.86
Rot. Bonds6

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

3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 141318669) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
PubChem CID141318669
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC Name3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)[nH]n3)ccc21
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)22-8-6-19(15-21(22)17-4-2-1-3-5-17)24-16-23(31-32-24)18-7-9-25-20(14-18)10-12-33(25)13-11-26(34)35/h1-10,12,14-16H,11,13H2,(H,31,32)(H,34,35)
InChIKeyFMQSJXIZEXYPMA-UHFFFAOYSA-N
XLogP6.86
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid (CID 141318669) is 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(-c3cc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)[nH]n3)ccc21.
What is the InChIKey of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is FMQSJXIZEXYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c28-27(29,30)22-8-6-19(15-21(22)17-4-2-1-3-5-17)24-16-23(31-32-24)18-7-9-25-20(14-18)10-12-33(25)13-11-26(34)35/h1-10,12,14-16H,11,13H2,(H,31,32)(H,34,35).
What are the key properties of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid?
3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 475.47 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 141318669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).