2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol

C26H29F3N2O3 — CID 46191743

IUPAC2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCC(C)(C)CCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C26H29F3N2O3/c1-24(2,3)9-8-16-10-20(17-12-30-31(13-17)18(14-32)15-33)23-19-6-4-5-7-21(19)25(34,22(23)11-16)26(27,28)29/h4-7,10-13,18,32-34H,8-9,14-15H2,1-3H3
InChIKeyFTPGWOJNMIQMNA-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.83
Rot. Bonds6

About 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 46191743) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID46191743
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCC(C)(C)CCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C26H29F3N2O3/c1-24(2,3)9-8-16-10-20(17-12-30-31(13-17)18(14-32)15-33)23-19-6-4-5-7-21(19)25(34,22(23)11-16)26(27,28)29/h4-7,10-13,18,32-34H,8-9,14-15H2,1-3H3
InChIKeyFTPGWOJNMIQMNA-UHFFFAOYSA-N
XLogP4.83
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(+)-3-[4-(9-hydroxy-2-methyl-9-trifluoromethyl-9H-fluoren-4-yl)-pyrazol-1-yl]-propionic acid
CID 46191561
(+)-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (CID 46191743) is 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is CC(C)(C)CCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is FTPGWOJNMIQMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-24(2,3)9-8-16-10-20(17-12-30-31(13-17)18(14-32)15-33)23-19-6-4-5-7-21(19)25(34,22(23)11-16)26(27,28)29/h4-7,10-13,18,32-34H,8-9,14-15H2,1-3H3.
What are the key properties of 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 474.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3-dimethylbutyl)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 46191743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).