5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine

C14H26F2N4OS — CID 131982887

IUPAC5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine
SMILESCS(C)(C)COCCn1ncc(N)c1N1CCCC(F)(F)C1
InChIInChI=1S/C14H26F2N4OS/c1-22(2,3)11-21-8-7-20-13(12(17)9-18-20)19-6-4-5-14(15,16)10-19/h9H,4-8,10-11,17H2,1-3H3
InChIKeyMHYILPDLGOQOSO-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.37
Rot. Bonds6

About 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine

5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine (PubChem CID 131982887) has the molecular formula C14H26F2N4OS and a molecular weight of 336.45 g/mol. Its IUPAC name is 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine
PubChem CID131982887
Molecular FormulaC14H26F2N4OS
Molecular Weight336.45 g/mol
Exact Mass336.18
IUPAC Name5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine
SMILESCS(C)(C)COCCn1ncc(N)c1N1CCCC(F)(F)C1
InChIInChI=1S/C14H26F2N4OS/c1-22(2,3)11-21-8-7-20-13(12(17)9-18-20)19-6-4-5-14(15,16)10-19/h9H,4-8,10-11,17H2,1-3H3
InChIKeyMHYILPDLGOQOSO-UHFFFAOYSA-N
XLogP2.37
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine?
The IUPAC name of 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine (CID 131982887) is 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine.
What is the SMILES notation for 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine?
The canonical SMILES for 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine is CS(C)(C)COCCn1ncc(N)c1N1CCCC(F)(F)C1.
What is the InChIKey of 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine?
The InChIKey is MHYILPDLGOQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N4OS/c1-22(2,3)11-21-8-7-20-13(12(17)9-18-20)19-6-4-5-14(15,16)10-19/h9H,4-8,10-11,17H2,1-3H3.
What are the key properties of 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine?
5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine has a molecular weight of 336.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropiperidin-1-yl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-amine is sourced from PubChem (CID 131982887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).