[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol

C17H26N2O4 — CID 167497349

IUPAC[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol
SMILESOCc1cc(C23CCC(COC4CCCCO4)(CC2)CO3)n[nH]1
InChIInChI=1S/C17H26N2O4/c20-10-13-9-14(19-18-13)17-6-4-16(5-7-17,12-23-17)11-22-15-3-1-2-8-21-15/h9,15,20H,1-8,10-12H2,(H,18,19)
InChIKeySDHMKRGKBVFKHU-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.23
Rot. Bonds5

About [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol

[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol (PubChem CID 167497349) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol
PubChem CID167497349
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol
SMILESOCc1cc(C23CCC(COC4CCCCO4)(CC2)CO3)n[nH]1
InChIInChI=1S/C17H26N2O4/c20-10-13-9-14(19-18-13)17-6-4-16(5-7-17,12-23-17)11-22-15-3-1-2-8-21-15/h9,15,20H,1-8,10-12H2,(H,18,19)
InChIKeySDHMKRGKBVFKHU-UHFFFAOYSA-N
XLogP2.23
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol with MolForge

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Related Compounds

5-(oxan-2-yloxymethyl)-1H-pyrazol-3-amine
CID 90166122
2-[(2-methyloxiran-2-yl)methoxy]oxane
CID 71425923
1-(oxan-2-yloxymethyl)cyclobutan-1-ol
CID 175776398
2-[(1,4-dimethylcyclohexyl)methoxy]oxane
CID 15471073
[3-(oxan-2-yloxymethyl)-2H-indazol-5-yl]methanol
CID 66745041
(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 167497480
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
4-(2-cyclopropylethyl)-1-[3-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129068332
(2R)-2-[[1-(iodomethyl)cyclopropyl]methoxy]oxane
CID 125486239
2-[1-[3,4-difluoro-5-(oxan-2-yloxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetonitrile
CID 90408993
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213

Frequently Asked Questions

What is the IUPAC name of [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol?
The IUPAC name of [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol (CID 167497349) is [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol is OCc1cc(C23CCC(COC4CCCCO4)(CC2)CO3)n[nH]1.
What is the InChIKey of [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol?
The InChIKey is SDHMKRGKBVFKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-10-13-9-14(19-18-13)17-6-4-16(5-7-17,12-23-17)11-22-15-3-1-2-8-21-15/h9,15,20H,1-8,10-12H2,(H,18,19).
What are the key properties of [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol?
[3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol has a molecular weight of 322.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(oxan-2-yloxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 167497349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).