N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine

C14H24F3N3 — CID 82697239

IUPACN-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(CCCC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3/c1-4-12-11(10-18-6-3)13(5-2)20(19-12)9-7-8-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyXLJSUVYPYISDGQ-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.46
Rot. Bonds8

About N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine

N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 82697239) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID82697239
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC NameN-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(CC)nn(CCCC(F)(F)F)c1CC
InChIInChI=1S/C14H24F3N3/c1-4-12-11(10-18-6-3)13(5-2)20(19-12)9-7-8-14(15,16)17/h18H,4-10H2,1-3H3
InChIKeyXLJSUVYPYISDGQ-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
CID 82697614
N-[[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697029
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-[[3,5-diethyl-1-(3-methoxypropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697711
1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]butan-2-amine
CID 82699508
[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanol
CID 82696973
N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
CID 116617998
N-[[3,5-diethyl-1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 82697645
N-[[3,5-diethyl-1-(3-methylbutyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82698283
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
N-[[1-[2-(dimethylamino)ethyl]-3,5-diethylpyrazol-4-yl]methyl]propan-1-amine
CID 107431118

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine (CID 82697239) is N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1c(CC)nn(CCCC(F)(F)F)c1CC.
What is the InChIKey of N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is XLJSUVYPYISDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-4-12-11(10-18-6-3)13(5-2)20(19-12)9-7-8-14(15,16)17/h18H,4-10H2,1-3H3.
What are the key properties of N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine?
N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 291.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 82697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).