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

CID 78210288
CID 78210288
CID 46190786
CID 46190786
CID 46191619
CID 46191619
CID 59492469
CID 59492469
CID 59492477
CID 59492477
CID 59492485
CID 59492485
CID 59492494
CID 59492494
CID 59492578
CID 59492578
CID 59492582
CID 59492582
CID 59492595
CID 59492595
CID 59492616
CID 59492616
CID 59492619
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).