2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid

C25H22FN3O2 — CID 91575236

IUPAC2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid
SMILESCC(NC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C25H22FN3O2/c1-16(25(30)31)29-24(21-14-27-28-15-21)20-11-12-23(26)22(13-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24,29H,1H3,(H,27,28)(H,30,31)
InChIKeyHTGYFKPZURQESK-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.03
Rot. Bonds7

About 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid

2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid (PubChem CID 91575236) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid
PubChem CID91575236
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid
SMILESCC(NC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C25H22FN3O2/c1-16(25(30)31)29-24(21-14-27-28-15-21)20-11-12-23(26)22(13-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24,29H,1H3,(H,27,28)(H,30,31)
InChIKeyHTGYFKPZURQESK-UHFFFAOYSA-N
XLogP5.03
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid (CID 91575236) is 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid is CC(NC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is HTGYFKPZURQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-16(25(30)31)29-24(21-14-27-28-15-21)20-11-12-23(26)22(13-20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24,29H,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid?
2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 415.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 91575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).