N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H14F3N3S — CID 103851304

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1c(CNCCSC(F)(F)F)cnn1C
InChIInChI=1S/C9H14F3N3S/c1-7-8(6-14-15(7)2)5-13-3-4-16-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyRCDJXFGDMIEJFS-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.07
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103851304) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103851304
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1c(CNCCSC(F)(F)F)cnn1C
InChIInChI=1S/C9H14F3N3S/c1-7-8(6-14-15(7)2)5-13-3-4-16-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyRCDJXFGDMIEJFS-UHFFFAOYSA-N
XLogP2.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115767802
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857377
1-(1,5-dimethylpyrazol-4-yl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]methanamine
CID 122169167
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-methylethanesulfonamide
CID 102675063
3-cyclopropyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 115767982
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103851543
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 114138993
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]acetamide
CID 79579132
6-[(1,5-dimethylpyrazol-4-yl)methylamino]hexan-3-ol
CID 115768038
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 122167904
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103851304) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1c(CNCCSC(F)(F)F)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is RCDJXFGDMIEJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-7-8(6-14-15(7)2)5-13-3-4-16-9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103851304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).