N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C10H16F3N3S — CID 106429085

IUPACN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3S/c1-8(2)16-5-3-9(15-16)7-14-4-6-17-10(11,12)13/h3,5,8,14H,4,6-7H2,1-2H3
InChIKeyMCTAOQCPMHMSDW-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.81
Rot. Bonds6

About N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429085) has the molecular formula C10H16F3N3S and a molecular weight of 267.32 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429085
Molecular FormulaC10H16F3N3S
Molecular Weight267.32 g/mol
Exact Mass267.10
IUPAC NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC(C)n1ccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3S/c1-8(2)16-5-3-9(15-16)7-14-4-6-17-10(11,12)13/h3,5,8,14H,4,6-7H2,1-2H3
InChIKeyMCTAOQCPMHMSDW-UHFFFAOYSA-N
XLogP2.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.81
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

1-Ethyl-N-methyl-1H-pyrazole-5-methanamine
CID 672403
3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-amine
CID 19616726
1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine
CID 672402
methyl((1-methyl-1H-pyrazol-3-yl)methyl)amine
CID 7019424
1-(3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-2-amine
CID 19616395
2-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]ethanamine
CID 19620741
[1-(propan-2-yl)-1H-pyrazol-5-yl]methanamine
CID 23005976
[1-(propan-2-yl)-1H-pyrazol-3-yl]methanamine
CID 23006006
[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]methanamine
CID 60136536
1-[1-(difluoromethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
CID 90486237
2-(3-Methyl-pyrazol-1-yl)-ethylamine
CID 3157297
N-[(1-methyl-1H-pyrazol-5-yl)methyl]cyclopropanamine
CID 43663106

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429085) is N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC(C)n1ccc(CNCCSC(F)(F)F)n1.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is MCTAOQCPMHMSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S/c1-8(2)16-5-3-9(15-16)7-14-4-6-17-10(11,12)13/h3,5,8,14H,4,6-7H2,1-2H3.
What are the key properties of N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 267.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).