[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C15H20F3N3O3 — CID 133123944

IUPAC[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC2
InChIInChI=1S/C15H20F3N3O3/c1-2-24-12-8-11(22)14(12)3-5-21(6-4-14)13(23)9-7-10(20-19-9)15(16,17)18/h7,11-12,22H,2-6,8H2,1H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyYBWULXBXTJVYTC-NWDGAFQWSA-N
MW347.34 g/mol
LogP1.82
Rot. Bonds3

About [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 133123944) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID133123944
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC2
InChIInChI=1S/C15H20F3N3O3/c1-2-24-12-8-11(22)14(12)3-5-21(6-4-14)13(23)9-7-10(20-19-9)15(16,17)18/h7,11-12,22H,2-6,8H2,1H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyYBWULXBXTJVYTC-NWDGAFQWSA-N
XLogP1.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 133123944) is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC2.
What is the InChIKey of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is YBWULXBXTJVYTC-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-2-24-12-8-11(22)14(12)3-5-21(6-4-14)13(23)9-7-10(20-19-9)15(16,17)18/h7,11-12,22H,2-6,8H2,1H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 347.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 133123944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).