N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine

C14H24F3N3S — CID 116617998

IUPACN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3S/c1-4-7-18-10-11-12(5-2)19-20(13(11)6-3)8-9-21-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyGZSCBJQBZCYSKV-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.76
Rot. Bonds9

About N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 116617998) has the molecular formula C14H24F3N3S and a molecular weight of 323.43 g/mol. Its IUPAC name is N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID116617998
Molecular FormulaC14H24F3N3S
Molecular Weight323.43 g/mol
Exact Mass323.16
IUPAC NameN-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CC)nn(CCSC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3S/c1-4-7-18-10-11-12(5-2)19-20(13(11)6-3)8-9-21-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyGZSCBJQBZCYSKV-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.76
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

N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 116617995
N-[[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 82697464
N-[[1-[2-(dimethylamino)ethyl]-3,5-diethylpyrazol-4-yl]methyl]propan-1-amine
CID 107431118
2-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116618024
N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
CID 82697239
N-[[3,5-diethyl-1-(2-ethylbutyl)pyrazol-4-yl]methyl]propan-1-amine
CID 82924251
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
CID 116618002
N-[[1-(cyclopentylmethyl)-3,5-diethylpyrazol-4-yl]methyl]propan-1-amine
CID 82697542
N-[[3,5-diethyl-1-[(2-methyltetrazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 107053736
1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
CID 82697614
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
CID 116618017
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 116618001

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine (CID 116617998) is N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(CC)nn(CCSC(F)(F)F)c1CC.
What is the InChIKey of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is GZSCBJQBZCYSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3S/c1-4-7-18-10-11-12(5-2)19-20(13(11)6-3)8-9-21-14(15,16)17/h18H,4-10H2,1-3H3.
What are the key properties of N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 323.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 116617998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).