2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium

C13H23F2N4OS+ — CID 163412378

IUPAC2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium
SMILESC[S+](C)COCCn1ncc(N)c1N1CCCC(F)(F)C1
InChIInChI=1S/C13H23F2N4OS/c1-21(2)10-20-7-6-19-12(11(16)8-17-19)18-5-3-4-13(14,15)9-18/h8H,3-7,9-10,16H2,1-2H3/q+1
InChIKeyABODRTDHOSTLHW-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.55
Rot. Bonds6

About 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium

2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium (PubChem CID 163412378) has the molecular formula C13H23F2N4OS+ and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium
PubChem CID163412378
Molecular FormulaC13H23F2N4OS+
Molecular Weight321.42 g/mol
Exact Mass321.16
IUPAC Name2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium
SMILESC[S+](C)COCCn1ncc(N)c1N1CCCC(F)(F)C1
InChIInChI=1S/C13H23F2N4OS/c1-21(2)10-20-7-6-19-12(11(16)8-17-19)18-5-3-4-13(14,15)9-18/h8H,3-7,9-10,16H2,1-2H3/q+1
InChIKeyABODRTDHOSTLHW-UHFFFAOYSA-N
XLogP1.55
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The IUPAC name of 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium (CID 163412378) is 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium.
What is the SMILES notation for 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The canonical SMILES for 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium is C[S+](C)COCCn1ncc(N)c1N1CCCC(F)(F)C1.
What is the InChIKey of 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The InChIKey is ABODRTDHOSTLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N4OS/c1-21(2)10-20-7-6-19-12(11(16)8-17-19)18-5-3-4-13(14,15)9-18/h8H,3-7,9-10,16H2,1-2H3/q+1.
What are the key properties of 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium has a molecular weight of 321.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium is sourced from PubChem (CID 163412378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).