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

C13H22F3N3O — CID 61490823

IUPACN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3O/c1-4-5-17-8-12-10(2)18-19(11(12)3)6-7-20-9-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyFHUBYJYDLFPMON-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.58
Rot. Bonds8

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

N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 61490823) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID61490823
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCOCC(F)(F)F)c1C
InChIInChI=1S/C13H22F3N3O/c1-4-5-17-8-12-10(2)18-19(11(12)3)6-7-20-9-13(14,15)16/h17H,4-9H2,1-3H3
InChIKeyFHUBYJYDLFPMON-UHFFFAOYSA-N
XLogP2.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine (CID 61490823) is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(CCOCC(F)(F)F)c1C.
What is the InChIKey of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is FHUBYJYDLFPMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-4-5-17-8-12-10(2)18-19(11(12)3)6-7-20-9-13(14,15)16/h17H,4-9H2,1-3H3.
What are the key properties of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 293.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61490823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).