(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol

C13H21N3O2 — CID 110156033

IUPAC(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
SMILESCCn1cc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1
InChIInChI=1S/C13H21N3O2/c1-2-16-8-11(6-14-16)7-15-9-12(17)13(10-15)4-3-5-18-13/h6,8,12,17H,2-5,7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyAYBLNNVQRNJIRU-STQMWFEESA-N
MW251.33 g/mol
LogP0.63
Rot. Bonds3

About (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol

(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol (PubChem CID 110156033) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol.

Molecular Properties

Compound Name(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
PubChem CID110156033
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
SMILESCCn1cc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1
InChIInChI=1S/C13H21N3O2/c1-2-16-8-11(6-14-16)7-15-9-12(17)13(10-15)4-3-5-18-13/h6,8,12,17H,2-5,7,9-10H2,1H3/t12-,13-/m0/s1
InChIKeyAYBLNNVQRNJIRU-STQMWFEESA-N
XLogP0.63
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol with MolForge

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Related Compounds

(1-ethylpyrazol-4-yl)-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 110156225
[4-[(1-ethylpyrazol-4-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779993
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
(5S,9S)-7-[(1-propan-2-ylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
CID 110156275
(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124830836
2-[1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115883006
2-[(1-ethylpyrazol-4-yl)methyl]cyclopentan-1-ol
CID 62127889
8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 131646131
2-(1-ethylpyrazol-4-yl)-1-(1-methylcyclohexyl)ethanamine
CID 106829887
4-[(1-ethylpyrazol-4-yl)methyl]morpholine-2-carbothioamide
CID 79681565
(5S,6S)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156016

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The IUPAC name of (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol (CID 110156033) is (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol.
What is the SMILES notation for (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The canonical SMILES for (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol is CCn1cc(CN2C[C@H](O)[C@]3(CCCO3)C2)cn1.
What is the InChIKey of (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
The InChIKey is AYBLNNVQRNJIRU-STQMWFEESA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-16-8-11(6-14-16)7-15-9-12(17)13(10-15)4-3-5-18-13/h6,8,12,17H,2-5,7,9-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol?
(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol has a molecular weight of 251.33 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol is sourced from PubChem (CID 110156033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).