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

C13H22F3N3 — CID 82697614

IUPAC1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCCC(F)(F)F)c(CC)c1CNC
InChIInChI=1S/C13H22F3N3/c1-4-11-10(9-17-3)12(5-2)19(18-11)8-6-7-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyHUDUBAANMZMTJJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.07
Rot. Bonds7

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

1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 82697614) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID82697614
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCCc1nn(CCCC(F)(F)F)c(CC)c1CNC
InChIInChI=1S/C13H22F3N3/c1-4-11-10(9-17-3)12(5-2)19(18-11)8-6-7-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyHUDUBAANMZMTJJ-UHFFFAOYSA-N
XLogP3.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine (CID 82697614) is 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine is CCc1nn(CCCC(F)(F)F)c(CC)c1CNC.
What is the InChIKey of 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is HUDUBAANMZMTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-4-11-10(9-17-3)12(5-2)19(18-11)8-6-7-13(14,15)16/h17H,4-9H2,1-3H3.
What are the key properties of 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine?
1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 277.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 82697614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).