9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C15H22F3N3O2 — CID 136563914

IUPAC9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCn1nc(C(F)(F)F)cc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C15H22F3N3O2/c1-20-11(8-13(19-20)15(16,17)18)10-21-5-3-14(4-6-21)9-12(22)2-7-23-14/h8,12,22H,2-7,9-10H2,1H3
InChIKeyCBBLGQULCWRBNM-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.94
Rot. Bonds2

About 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 136563914) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID136563914
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCn1nc(C(F)(F)F)cc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C15H22F3N3O2/c1-20-11(8-13(19-20)15(16,17)18)10-21-5-3-14(4-6-21)9-12(22)2-7-23-14/h8,12,22H,2-7,9-10H2,1H3
InChIKeyCBBLGQULCWRBNM-UHFFFAOYSA-N
XLogP1.94
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 136563914) is 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cn1nc(C(F)(F)F)cc1CN1CCC2(CC1)CC(O)CCO2.
What is the InChIKey of 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is CBBLGQULCWRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-20-11(8-13(19-20)15(16,17)18)10-21-5-3-14(4-6-21)9-12(22)2-7-23-14/h8,12,22H,2-7,9-10H2,1H3.
What are the key properties of 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 333.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 136563914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).