1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid

C17H25F2N3O2 — CID 166295357

IUPAC1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCCCC2)N(Cc2ccnn2CC(F)F)C1
InChIInChI=1S/C17H25F2N3O2/c18-15(19)12-22-14(5-9-20-22)11-21-10-13(16(23)24)4-8-17(21)6-2-1-3-7-17/h5,9,13,15H,1-4,6-8,10-12H2,(H,23,24)
InChIKeyTWUIIZJQXHARFP-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.15
Rot. Bonds5

About 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid

1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 166295357) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID166295357
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCCCC2)N(Cc2ccnn2CC(F)F)C1
InChIInChI=1S/C17H25F2N3O2/c18-15(19)12-22-14(5-9-20-22)11-21-10-13(16(23)24)4-8-17(21)6-2-1-3-7-17/h5,9,13,15H,1-4,6-8,10-12H2,(H,23,24)
InChIKeyTWUIIZJQXHARFP-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid (CID 166295357) is 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid is O=C(O)C1CCC2(CCCCC2)N(Cc2ccnn2CC(F)F)C1.
What is the InChIKey of 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is TWUIIZJQXHARFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c18-15(19)12-22-14(5-9-20-22)11-21-10-13(16(23)24)4-8-17(21)6-2-1-3-7-17/h5,9,13,15H,1-4,6-8,10-12H2,(H,23,24).
What are the key properties of 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid?
1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 166295357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).