2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol

C17H19F3N2O4 — CID 123426090

IUPAC2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
SMILESCn1nc(C(F)(F)F)cc1-c1cccc(C2OC(CO)C(O)CC2O)c1
InChIInChI=1S/C17H19F3N2O4/c1-22-11(6-15(21-22)17(18,19)20)9-3-2-4-10(5-9)16-13(25)7-12(24)14(8-23)26-16/h2-6,12-14,16,23-25H,7-8H2,1H3
InChIKeyZTKZBJPGVNXQNY-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.65
Rot. Bonds3

About 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol

2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol (PubChem CID 123426090) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
PubChem CID123426090
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
SMILESCn1nc(C(F)(F)F)cc1-c1cccc(C2OC(CO)C(O)CC2O)c1
InChIInChI=1S/C17H19F3N2O4/c1-22-11(6-15(21-22)17(18,19)20)9-3-2-4-10(5-9)16-13(25)7-12(24)14(8-23)26-16/h2-6,12-14,16,23-25H,7-8H2,1H3
InChIKeyZTKZBJPGVNXQNY-UHFFFAOYSA-N
XLogP1.65
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57642064
1-(Benzyloxy)-3-[5-(4-fluorophenyl)-3-methyl-1H-pyrazol-1-yl]propan-2-ol
CID 59281394
4-(Benzyloxy)-1-[5-(4-fluorophenyl)-3-methyl-1H-pyrazol-1-yl]butan-2-ol
CID 59281457
1,1,1-trifluoro-5-[1-[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]-5-(4-methylphenyl)pyrazol-3-yl]hexane-2,5-diol
CID 68231374
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]oxane-3,4,5-triol
CID 71731420
(2R,3S,5S,6R)-2-(hydroxymethyl)-6-[3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]oxane-3,5-diol
CID 145637638
2-(2,5-Dimethylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 65877202
2-(3-Ethyl-1-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 65877203
1-(2,6-Difluoro-3-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-ol
CID 105121706
1-[3-(Difluoromethyl)phenyl]-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 115527683
1-[3-(Difluoromethyl)phenyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 115527691
2-(1,3-Diethylpyrazol-5-yl)-1-[3-(difluoromethyl)phenyl]ethanol
CID 115527774

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol (CID 123426090) is 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol is Cn1nc(C(F)(F)F)cc1-c1cccc(C2OC(CO)C(O)CC2O)c1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol?
The InChIKey is ZTKZBJPGVNXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-22-11(6-15(21-22)17(18,19)20)9-3-2-4-10(5-9)16-13(25)7-12(24)14(8-23)26-16/h2-6,12-14,16,23-25H,7-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol?
2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol has a molecular weight of 372.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol is sourced from PubChem (CID 123426090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).