2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine

C10H16F3N3OS — CID 116627160

IUPAC2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
SMILESCOCCNCc1ccn(CCSC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-17-6-3-14-8-9-2-4-16(15-9)5-7-18-10(11,12)13/h2,4,14H,3,5-8H2,1H3
InChIKeyBTPACRUPOZKSNH-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.87
Rot. Bonds8

About 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine

2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine (PubChem CID 116627160) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
PubChem CID116627160
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC Name2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
SMILESCOCCNCc1ccn(CCSC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3OS/c1-17-6-3-14-8-9-2-4-16(15-9)5-7-18-10(11,12)13/h2,4,14H,3,5-8H2,1H3
InChIKeyBTPACRUPOZKSNH-UHFFFAOYSA-N
XLogP1.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.87
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

2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 103015783
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[[1-(4-bromo-2,3-dichlorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107794586
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79215046
N-[[1-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79771719
N-[[1-(2-bromo-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107627583

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine (CID 116627160) is 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine is COCCNCc1ccn(CCSC(F)(F)F)n1.
What is the InChIKey of 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
The InChIKey is BTPACRUPOZKSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-17-6-3-14-8-9-2-4-16(15-9)5-7-18-10(11,12)13/h2,4,14H,3,5-8H2,1H3.
What are the key properties of 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine?
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine has a molecular weight of 283.32 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 116627160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).