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

C22H21F3N2O4 — CID 46191618

IUPAC2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCc1cc(-c2cnn(C(CO)(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H21F3N2O4/c1-13-6-16(14-8-26-27(9-14)20(10-28,11-29)12-30)19-15-4-2-3-5-17(15)21(31,18(19)7-13)22(23,24)25/h2-9,28-31H,10-12H2,1H3
InChIKeyXNSPIQJDTPKNAN-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.31
Rot. Bonds5

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

2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 46191618) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID46191618
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCc1cc(-c2cnn(C(CO)(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H21F3N2O4/c1-13-6-16(14-8-26-27(9-14)20(10-28,11-29)12-30)19-15-4-2-3-5-17(15)21(31,18(19)7-13)22(23,24)25/h2-9,28-31H,10-12H2,1H3
InChIKeyXNSPIQJDTPKNAN-UHFFFAOYSA-N
XLogP2.31
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.31
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-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol (CID 46191618) is 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is Cc1cc(-c2cnn(C(CO)(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is XNSPIQJDTPKNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-13-6-16(14-8-26-27(9-14)20(10-28,11-29)12-30)19-15-4-2-3-5-17(15)21(31,18(19)7-13)22(23,24)25/h2-9,28-31H,10-12H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol?
2-(hydroxymethyl)-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 434.41 g/mol, XLogP of 2.31, 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-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 46191618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).