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

C29H26F3N3O2 — CID 141317851

IUPAC3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cc2)C1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)25-16-22(10-11-24(25)20-4-2-1-3-5-20)27-17-26(33-34-27)21-8-6-19(7-9-21)23-12-14-35(18-23)15-13-28(36)37/h1-11,16-17,23H,12-15,18H2,(H,33,34)(H,36,37)
InChIKeyVQDUGMRYFBRUGP-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.69
Rot. Bonds7

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

3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 141317851) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
PubChem CID141317851
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cc2)C1
InChIInChI=1S/C29H26F3N3O2/c30-29(31,32)25-16-22(10-11-24(25)20-4-2-1-3-5-20)27-17-26(33-34-27)21-8-6-19(7-9-21)23-12-14-35(18-23)15-13-28(36)37/h1-11,16-17,23H,12-15,18H2,(H,33,34)(H,36,37)
InChIKeyVQDUGMRYFBRUGP-UHFFFAOYSA-N
XLogP6.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid (CID 141317851) is 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc(-c3cc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n[nH]3)cc2)C1.
What is the InChIKey of 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is VQDUGMRYFBRUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c30-29(31,32)25-16-22(10-11-24(25)20-4-2-1-3-5-20)27-17-26(33-34-27)21-8-6-19(7-9-21)23-12-14-35(18-23)15-13-28(36)37/h1-11,16-17,23H,12-15,18H2,(H,33,34)(H,36,37).
What are the key properties of 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid?
3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 141317851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).