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

C13H20F3N3O — CID 61490825

IUPACN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1CNC1CC1
InChIInChI=1S/C13H20F3N3O/c1-9-12(7-17-11-3-4-11)10(2)19(18-9)5-6-20-8-13(14,15)16/h11,17H,3-8H2,1-2H3
InChIKeyPHWPFLDXUXFOFT-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.33
Rot. Bonds7

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

N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 61490825) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID61490825
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nn(CCOCC(F)(F)F)c(C)c1CNC1CC1
InChIInChI=1S/C13H20F3N3O/c1-9-12(7-17-11-3-4-11)10(2)19(18-9)5-6-20-8-13(14,15)16/h11,17H,3-8H2,1-2H3
InChIKeyPHWPFLDXUXFOFT-UHFFFAOYSA-N
XLogP2.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine (CID 61490825) is N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine is Cc1nn(CCOCC(F)(F)F)c(C)c1CNC1CC1.
What is the InChIKey of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is PHWPFLDXUXFOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9-12(7-17-11-3-4-11)10(2)19(18-9)5-6-20-8-13(14,15)16/h11,17H,3-8H2,1-2H3.
What are the key properties of N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine?
N-[[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 291.32 g/mol, XLogP of 2.33, 7 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]cyclopropanamine is sourced from PubChem (CID 61490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).