2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol

C21H21F3N2O4 — CID 138711832

IUPAC2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol
SMILESCc1cc(-c2cnn(C(CO)(CO)CO)c2)c(-c2ccccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-6-16(14-8-25-26(9-14)20(10-27,11-28)12-29)19(17(7-13)21(22,23)24)15-4-2-3-5-18(15)30/h2-9,27-30H,10-12H2,1H3
InChIKeyHHVGAGUYTYHIIM-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.92
Rot. Bonds6

About 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol

2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 138711832) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol
PubChem CID138711832
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol
SMILESCc1cc(-c2cnn(C(CO)(CO)CO)c2)c(-c2ccccc2O)c(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-6-16(14-8-25-26(9-14)20(10-27,11-28)12-29)19(17(7-13)21(22,23)24)15-4-2-3-5-18(15)30/h2-9,27-30H,10-12H2,1H3
InChIKeyHHVGAGUYTYHIIM-UHFFFAOYSA-N
XLogP2.92
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

bis(2-(hydroxymethyl)-2-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol);2-(hydroxymethyl)-2-[4-[(9R)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol;2-[4-[(9R)-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropane-1,3-diol;methane
CID 159110857
2-ethyl-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
CID 59492758
2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 59492526
4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-9-(trifluoromethyl)fluoren-9-ol
CID 46191615
2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
CID 159871794
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863
2-[4-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethanamine
CID 164608301
5-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]pentan-2-one
CID 71164723
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenol
CID 172879520
2-(4-methyl-2-phenylphenyl)phenol
CID 11368967
4-methyl-2-phenyl-1-(trifluoromethyl)benzene
CID 46315075
N-[3-[4-[(9R)-9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propyl]methanesulfonamide
CID 59492886

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol (CID 138711832) is 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol is Cc1cc(-c2cnn(C(CO)(CO)CO)c2)c(-c2ccccc2O)c(C(F)(F)F)c1.
What is the InChIKey of 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is HHVGAGUYTYHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-13-6-16(14-8-25-26(9-14)20(10-27,11-28)12-29)19(17(7-13)21(22,23)24)15-4-2-3-5-18(15)30/h2-9,27-30H,10-12H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol?
2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 422.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[4-[2-(2-hydroxyphenyl)-5-methyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 138711832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).