4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid

C26H20F4N2O3 — CID 171102234

IUPAC4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C26H20F4N2O3/c27-17-12-13-24(35-14-6-11-25(33)34)20(15-17)22-16-23(32(31-22)18-7-2-1-3-8-18)19-9-4-5-10-21(19)26(28,29)30/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,33,34)
InChIKeyKMPWGNPLXRZECP-UHFFFAOYSA-N
MW484.45 g/mol
LogP6.61
Rot. Bonds8

About 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid

4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid (PubChem CID 171102234) has the molecular formula C26H20F4N2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid
PubChem CID171102234
Molecular FormulaC26H20F4N2O3
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C26H20F4N2O3/c27-17-12-13-24(35-14-6-11-25(33)34)20(15-17)22-16-23(32(31-22)18-7-2-1-3-8-18)19-9-4-5-10-21(19)26(28,29)30/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,33,34)
InChIKeyKMPWGNPLXRZECP-UHFFFAOYSA-N
XLogP6.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-(4-Bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
CID 71567380
4-[2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567381
4-[2-[5-Phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
CID 71567505
4-[2-[1-(3-Chlorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567509
FABP3 inhibitor MF1
CID 131974620
2-(2-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 15002734
2-[3-[2-(1,5-Diphenylpyrazol-3-yl)phenyl]phenoxy]acetic acid
CID 49871914
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl)oxy)acetic acid
CID 73553418
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
4-[2-(1,5-Diphenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567251
4-[2-[1-(4-Fluorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567379
4-[2-[1-(4-Methoxyphenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567506

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid (CID 171102234) is 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2C(F)(F)F)n(-c2ccccc2)n1.
What is the InChIKey of 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid?
The InChIKey is KMPWGNPLXRZECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3/c27-17-12-13-24(35-14-6-11-25(33)34)20(15-17)22-16-23(32(31-22)18-7-2-1-3-8-18)19-9-4-5-10-21(19)26(28,29)30/h1-5,7-10,12-13,15-16H,6,11,14H2,(H,33,34).
What are the key properties of 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid?
4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid has a molecular weight of 484.45 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[1-phenyl-5-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 171102234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).