3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid

C22H17F3N2O4 — CID 59492543

IUPAC3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid
SMILESCC(=O)c1cc(-c2cnn(CCC(=O)O)c2)cc2c1-c1ccccc1C2(O)C(F)(F)F
InChIInChI=1S/C22H17F3N2O4/c1-12(28)16-8-13(14-10-26-27(11-14)7-6-19(29)30)9-18-20(16)15-4-2-3-5-17(15)21(18,31)22(23,24)25/h2-5,8-11,31H,6-7H2,1H3,(H,29,30)
InChIKeyFGINXPFTGKLCJN-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.01
Rot. Bonds5

About 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid

3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid (PubChem CID 59492543) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid
PubChem CID59492543
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid
SMILESCC(=O)c1cc(-c2cnn(CCC(=O)O)c2)cc2c1-c1ccccc1C2(O)C(F)(F)F
InChIInChI=1S/C22H17F3N2O4/c1-12(28)16-8-13(14-10-26-27(11-14)7-6-19(29)30)9-18-20(16)15-4-2-3-5-17(15)21(18,31)22(23,24)25/h2-5,8-11,31H,6-7H2,1H3,(H,29,30)
InChIKeyFGINXPFTGKLCJN-UHFFFAOYSA-N
XLogP4.01
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid (CID 59492543) is 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid is CC(=O)c1cc(-c2cnn(CCC(=O)O)c2)cc2c1-c1ccccc1C2(O)C(F)(F)F.
What is the InChIKey of 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is FGINXPFTGKLCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-12(28)16-8-13(14-10-26-27(11-14)7-6-19(29)30)9-18-20(16)15-4-2-3-5-17(15)21(18,31)22(23,24)25/h2-5,8-11,31H,6-7H2,1H3,(H,29,30).
What are the key properties of 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid?
3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 430.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-acetyl-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 59492543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).