2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid

C28H24F3N3O4 — CID 67969967

IUPAC2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(-c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)22-9-5-4-8-21(22)23-16-24(34-33-23)26(36)32-20(15-25(35)27(37)38)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,16,20,25,35H,14-15H2,(H,32,36)(H,33,34)(H,37,38)
InChIKeyZHSQREQLHSTZAB-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.94
Rot. Bonds9

About 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid

2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid (PubChem CID 67969967) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid
PubChem CID67969967
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Name2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(-c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)22-9-5-4-8-21(22)23-16-24(34-33-23)26(36)32-20(15-25(35)27(37)38)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,16,20,25,35H,14-15H2,(H,32,36)(H,33,34)(H,37,38)
InChIKeyZHSQREQLHSTZAB-UHFFFAOYSA-N
XLogP4.94
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid (CID 67969967) is 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid is O=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(-c2ccccc2C(F)(F)F)n[nH]1.
What is the InChIKey of 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is ZHSQREQLHSTZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c29-28(30,31)22-9-5-4-8-21(22)23-16-24(34-33-23)26(36)32-20(15-25(35)27(37)38)14-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-13,16,20,25,35H,14-15H2,(H,32,36)(H,33,34)(H,37,38).
What are the key properties of 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid?
2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 523.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-phenylphenyl)-4-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 67969967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).