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

C21H19F3N2O3 — CID 46190787

IUPAC2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H19F3N2O3/c1-19(11-27,12-28)26-10-13(9-25-26)14-6-4-8-17-18(14)15-5-2-3-7-16(15)20(17,29)21(22,23)24/h2-10,27-29H,11-12H2,1H3
InChIKeyLQWWPUGVCMHMNI-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.03
Rot. Bonds4

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

2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol (PubChem CID 46190787) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
PubChem CID46190787
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H19F3N2O3/c1-19(11-27,12-28)26-10-13(9-25-26)14-6-4-8-17-18(14)15-5-2-3-7-16(15)20(17,29)21(22,23)24/h2-10,27-29H,11-12H2,1H3
InChIKeyLQWWPUGVCMHMNI-UHFFFAOYSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 46191560
CID 46191560
CID 46191615
CID 46191615
CID 59492521
CID 59492521
CID 59492537
CID 59492537
CID 59492674
CID 59492674
CID 59492860
CID 59492860
CID 46190788
CID 46190788
CID 46191561
CID 46191561
CID 46191616
CID 46191616
CID 46191617
CID 46191617
CID 46191618
CID 46191618
CID 46191677
CID 46191677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol (CID 46190787) is 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol is CC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
The InChIKey is LQWWPUGVCMHMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-19(11-27,12-28)26-10-13(9-25-26)14-6-4-8-17-18(14)15-5-2-3-7-16(15)20(17,29)21(22,23)24/h2-10,27-29H,11-12H2,1H3.
What are the key properties of 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol?
2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol has a molecular weight of 404.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 46190787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).