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

C21H17F3N2O3 — CID 46191561

IUPAC3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2cnn(CCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H17F3N2O3/c1-12-8-15(13-10-25-26(11-13)7-6-18(27)28)19-14-4-2-3-5-16(14)20(29,17(19)9-12)21(22,23)24/h2-5,8-11,29H,6-7H2,1H3,(H,27,28)
InChIKeyWJTORBMPONUBOD-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.11
Rot. Bonds4

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

3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid (PubChem CID 46191561) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
PubChem CID46191561
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2cnn(CCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H17F3N2O3/c1-12-8-15(13-10-25-26(11-13)7-6-18(27)28)19-14-4-2-3-5-16(14)20(29,17(19)9-12)21(22,23)24/h2-5,8-11,29H,6-7H2,1H3,(H,27,28)
InChIKeyWJTORBMPONUBOD-UHFFFAOYSA-N
XLogP4.11
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoro-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 46191560
Pdhk-IN-7
CID 46191615
2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N-methylacetamide
CID 59492521
4-[1-(2,2-Dimethylpropyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492537
4-(1-Methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492674
4-[1-(2-Hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492860
2-[4-[9-Hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
CID 46190787
2-(Hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
CID 46190788
(+)-4-[4-(9-hydroxy-2-methyl-9-trifluoromethyl-9H-fluoren-4-yl)-pyrazol-1-yl]-butyric acid
CID 46191616
(+)-2-[4-(2-fluoro-9-hydroxy-9-trifluoromethyl-9H-fluoren-4-yl)-pyrazol-1-yl]-propane-1,3-diol
CID 46191617
(+)-2-hydroxymethyl-2-[4-(9-hydroxy-2-methyl-9-trifluoromethyl-9H-fluoren-4-yl)-pyrazol-1-yl]-propane-1,3-diol
CID 46191618
(+)-2-[4-(2-fluoro-9-hydroxy-9-trifluoromethyl-9H-fluoren-4-yl)-pyrazol-1-yl]-2-hydroxymethyl-propane-1,3-diol
CID 46191677

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid (CID 46191561) is 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid is Cc1cc(-c2cnn(CCC(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is WJTORBMPONUBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-12-8-15(13-10-25-26(11-13)7-6-18(27)28)19-14-4-2-3-5-16(14)20(29,17(19)9-12)21(22,23)24/h2-5,8-11,29H,6-7H2,1H3,(H,27,28).
What are the key properties of 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 402.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 46191561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).