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

C21H19F3N2O4 — CID 46190788

IUPAC2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESOCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)20(30)16-6-2-1-4-15(16)18-14(5-3-7-17(18)20)13-8-25-26(9-13)19(10-27,11-28)12-29/h1-9,27-30H,10-12H2
InChIKeyFRUWPMXPEGNARK-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.00
Rot. Bonds5

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

2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 46190788) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID46190788
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESOCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H19F3N2O4/c22-21(23,24)20(30)16-6-2-1-4-15(16)18-14(5-3-7-17(18)20)13-8-25-26(9-13)19(10-27,11-28)12-29/h1-9,27-30H,10-12H2
InChIKeyFRUWPMXPEGNARK-UHFFFAOYSA-N
XLogP2.00
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (CID 46190788) is 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is OCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is FRUWPMXPEGNARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c22-21(23,24)20(30)16-6-2-1-4-15(16)18-14(5-3-7-17(18)20)13-8-25-26(9-13)19(10-27,11-28)12-29/h1-9,27-30H,10-12H2.
What are the key properties of 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 420.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 46190788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).