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

C27H20F3N3O2 — CID 141318671

IUPAC3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)22-15-18(9-10-19(22)17-5-2-1-3-6-17)23-16-24(32-31-23)20-7-4-8-25-21(20)11-13-33(25)14-12-26(34)35/h1-11,13,15-16H,12,14H2,(H,31,32)(H,34,35)
InChIKeyPESOIFFGZSNWEV-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.86
Rot. Bonds6

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

3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid (PubChem CID 141318671) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
PubChem CID141318671
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC Name3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)22-15-18(9-10-19(22)17-5-2-1-3-6-17)23-16-24(32-31-23)20-7-4-8-25-21(20)11-13-33(25)14-12-26(34)35/h1-11,13,15-16H,12,14H2,(H,31,32)(H,34,35)
InChIKeyPESOIFFGZSNWEV-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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Related Compounds

2-[3-[2-[(2,4-Dimethylpyrazol-3-yl)methyl]-4-(trifluoromethyl)phenyl]-5-fluoroindol-1-yl]acetic acid
CID 71226106
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CID 122197967
6-(1H-indol-4-yl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 21877464
3-[4-(1H-indol-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 156012063
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9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117074074
3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
CID 46983762
3-[6-Phenyl-3-[3-(trifluoromethyl)phenyl]indol-1-yl]propanoic acid
CID 178297422
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
CID 21048676
3-pyridin-4-yl-7-(trifluoromethyl)-1H-benzo[g]indazole
CID 21535760
3-[[2-[4-Phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
CID 59773040
3-[[2-[2-Fluoro-4-phenyl-5-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid (CID 141318671) is 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21.
What is the InChIKey of 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
The InChIKey is PESOIFFGZSNWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c28-27(29,30)22-15-18(9-10-19(22)17-5-2-1-3-6-17)23-16-24(32-31-23)20-7-4-8-25-21(20)11-13-33(25)14-12-26(34)35/h1-11,13,15-16H,12,14H2,(H,31,32)(H,34,35).
What are the key properties of 3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid?
3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-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-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 141318671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).