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

C28H22F3N3O2 — CID 141318675

IUPAC4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)23-16-19(11-12-20(23)18-6-2-1-3-7-18)24-17-25(33-32-24)21-8-4-9-26-22(21)13-15-34(26)14-5-10-27(35)36/h1-4,6-9,11-13,15-17H,5,10,14H2,(H,32,33)(H,35,36)
InChIKeyCPGZHGKTNNYSOF-UHFFFAOYSA-N
MW489.50 g/mol
LogP7.25
Rot. Bonds7

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

4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid (PubChem CID 141318675) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid
PubChem CID141318675
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21
InChIInChI=1S/C28H22F3N3O2/c29-28(30,31)23-16-19(11-12-20(23)18-6-2-1-3-7-18)24-17-25(33-32-24)21-8-4-9-26-22(21)13-15-34(26)14-5-10-27(35)36/h1-4,6-9,11-13,15-17H,5,10,14H2,(H,32,33)(H,35,36)
InChIKeyCPGZHGKTNNYSOF-UHFFFAOYSA-N
XLogP7.25
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 57.25
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
2-[3,5-dimethyl-1-[[4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66550740
2-[1-[[2-fluoro-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 66550741
2-[3,5-dimethyl-1-[[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197967
2-[3,5-dimethyl-1-[[4-[5-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66550738
2-[3,5-dimethyl-1-[[3-[6-(trifluoromethyl)-1H-indol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198054
3-[4-(1H-indol-6-yl)-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 156012063
3-[6-(1H-pyrazol-5-yl)-1-(4,4,4-trifluorobutyl)indol-3-yl]benzenecarbothioamide
CID 132137242
9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117074074
1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxylic acid
CID 22032033
3-[[2-[4-Phenyl-3-(trifluoromethyl)phenyl]indazol-6-yl]methylamino]propanoic acid
CID 59773040
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(trifluoromethyl)pyridin-4-yl]but-1-enyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid (CID 141318675) is 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid is O=C(O)CCCn1ccc2c(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cccc21.
What is the InChIKey of 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid?
The InChIKey is CPGZHGKTNNYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O2/c29-28(30,31)23-16-19(11-12-20(23)18-6-2-1-3-7-18)24-17-25(33-32-24)21-8-4-9-26-22(21)13-15-34(26)14-5-10-27(35)36/h1-4,6-9,11-13,15-17H,5,10,14H2,(H,32,33)(H,35,36).
What are the key properties of 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid?
4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid has a molecular weight of 489.50 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid is sourced from PubChem (CID 141318675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).