5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid

C23H21F3N2O4 — CID 59492538

IUPAC5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
SMILESCn1cc(-c2cc(OCCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N2O4/c1-28-13-14(12-27-28)17-10-15(32-9-5-4-8-20(29)30)11-19-21(17)16-6-2-3-7-18(16)22(19,31)23(24,25)26/h2-3,6-7,10-13,31H,4-5,8-9H2,1H3,(H,29,30)
InChIKeyQPJCIFCUWOJZRH-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.50
Rot. Bonds7

About 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid

5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid (PubChem CID 59492538) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
PubChem CID59492538
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
SMILESCn1cc(-c2cc(OCCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N2O4/c1-28-13-14(12-27-28)17-10-15(32-9-5-4-8-20(29)30)11-19-21(17)16-6-2-3-7-18(16)22(19,31)23(24,25)26/h2-3,6-7,10-13,31H,4-5,8-9H2,1H3,(H,29,30)
InChIKeyQPJCIFCUWOJZRH-UHFFFAOYSA-N
XLogP4.50
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.50
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
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
N-[2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethyl]-N-methylacetamide
CID 59492619

Frequently Asked Questions

What is the IUPAC name of 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The IUPAC name of 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid (CID 59492538) is 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The canonical SMILES for 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid is Cn1cc(-c2cc(OCCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
The InChIKey is QPJCIFCUWOJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-28-13-14(12-27-28)17-10-15(32-9-5-4-8-20(29)30)11-19-21(17)16-6-2-3-7-18(16)22(19,31)23(24,25)26/h2-3,6-7,10-13,31H,4-5,8-9H2,1H3,(H,29,30).
What are the key properties of 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid?
5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid has a molecular weight of 446.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid is sourced from PubChem (CID 59492538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).