4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

C24H23F3N2O4 — CID 59493001

IUPAC4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESCC(C)n1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C24H23F3N2O4/c1-14(2)29-13-15(12-28-29)18-10-16(33-9-5-8-21(30)31)11-20-22(18)17-6-3-4-7-19(17)23(20,32)24(25,26)27/h3-4,6-7,10-14,32H,5,8-9H2,1-2H3,(H,30,31)
InChIKeyGSULHQXTWKFZBQ-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.15
Rot. Bonds7

About 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid

4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (PubChem CID 59493001) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
PubChem CID59493001
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESCC(C)n1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C24H23F3N2O4/c1-14(2)29-13-15(12-28-29)18-10-16(33-9-5-8-21(30)31)11-20-22(18)17-6-3-4-7-19(17)23(20,32)24(25,26)27/h3-4,6-7,10-14,32H,5,8-9H2,1-2H3,(H,30,31)
InChIKeyGSULHQXTWKFZBQ-UHFFFAOYSA-N
XLogP5.15
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-(4-(9-Hydroxy-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)-9H-fluoren-4-yl)-1H-pyrazol-1-yl)-2-methylpropanamide
CID 78210288
4-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 46190786
2-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyacetamide
CID 46191619
2-(5-Hydroxypentoxy)-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492469
1-(Azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492477
4-[1-(2-Hydroxyethyl)pyrazol-4-yl]-2-methoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59492485
2-[9-Hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyacetamide
CID 59492494
5-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
CID 59492538
1-(3-Hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492578
3-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylpropanamide
CID 59492582
4-[4-[9-Hydroxy-2-methoxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid
CID 59492595
1-[4-(Hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492616

Frequently Asked Questions

What is the IUPAC name of 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The IUPAC name of 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (CID 59493001) is 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is CC(C)n1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The InChIKey is GSULHQXTWKFZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-14(2)29-13-15(12-28-29)18-10-16(33-9-5-8-21(30)31)11-20-22(18)17-6-3-4-7-19(17)23(20,32)24(25,26)27/h3-4,6-7,10-14,32H,5,8-9H2,1-2H3,(H,30,31).
What are the key properties of 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid has a molecular weight of 460.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is sourced from PubChem (CID 59493001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).