1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine

C13H22F3N3 — CID 55110541

IUPAC1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3/c1-5-7-17-11(6-2)12-9(3)18-19(10(12)4)8-13(14,15)16/h11,17H,5-8H2,1-4H3
InChIKeyZCQBDXNTRQFPRA-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.51
Rot. Bonds6

About 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine

1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine (PubChem CID 55110541) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine
PubChem CID55110541
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3/c1-5-7-17-11(6-2)12-9(3)18-19(10(12)4)8-13(14,15)16/h11,17H,5-8H2,1-4H3
InChIKeyZCQBDXNTRQFPRA-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine (CID 55110541) is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine is CCCNC(CC)c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine?
The InChIKey is ZCQBDXNTRQFPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-5-7-17-11(6-2)12-9(3)18-19(10(12)4)8-13(14,15)16/h11,17H,5-8H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine?
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 55110541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).