N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H14F3N3OS — CID 114255800

IUPACN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCOc1cc(CNCCSC(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3OS/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyBFMGRJDIEHCQAB-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.77
Rot. Bonds6

About N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 114255800) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID114255800
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCOc1cc(CNCCSC(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3OS/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyBFMGRJDIEHCQAB-UHFFFAOYSA-N
XLogP1.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.77
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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Related Compounds

1-Ethyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 19080777
5-Methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide
CID 118141453
1-Butyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 151494719
2-(Trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine
CID 164858857
5-Methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 169838417
Ethane;5-methoxy-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 172596749
Ethane;1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 172596805
[1-(2-Amino-2-methylpropyl)-3-(difluoromethyl)pyrazol-5-yl] formate
CID 177908239
1-[5-Methoxy-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 178139815
3-[1-Butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypropan-1-amine
CID 46735267
1-(3,3-difluorocyclopentyl)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]methanamine
CID 114255762
1,1,1-Trifluoro-3-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 114255782

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 114255800) is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is COc1cc(CNCCSC(F)(F)F)nn1C.
What is the InChIKey of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is BFMGRJDIEHCQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3.
What are the key properties of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 269.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 114255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).