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

C22H19F3N2O4 — CID 46190786

IUPAC4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESCn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C22H19F3N2O4/c1-27-12-13(11-26-27)16-9-14(31-8-4-7-19(28)29)10-18-20(16)15-5-2-3-6-17(15)21(18,30)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29)
InChIKeyMLQBSJLQJIDSTD-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.11
Rot. Bonds6

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

4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (PubChem CID 46190786) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
PubChem CID46190786
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
SMILESCn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C22H19F3N2O4/c1-27-12-13(11-26-27)16-9-14(31-8-4-7-19(28)29)10-18-20(16)15-5-2-3-6-17(15)21(18,30)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29)
InChIKeyMLQBSJLQJIDSTD-UHFFFAOYSA-N
XLogP4.11
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.11
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
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
4-[9-Hydroxy-4-pyridin-3-yl-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 59492570
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-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The IUPAC name of 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid (CID 46190786) is 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is Cn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
The InChIKey is MLQBSJLQJIDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-27-12-13(11-26-27)16-9-14(31-8-4-7-19(28)29)10-18-20(16)15-5-2-3-6-17(15)21(18,30)22(23,24)25/h2-3,5-6,9-12,30H,4,7-8H2,1H3,(H,28,29).
What are the key properties of 4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid?
4-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid has a molecular weight of 432.40 g/mol, XLogP of 4.11, 6 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-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid is sourced from PubChem (CID 46190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).