N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

C22H31F3N6 — CID 111233989

IUPACN-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N6/c1-5-26-21(27-10-9-20-16(2)28-29(4)17(20)3)31-13-11-30(12-14-31)19-8-6-7-18(15-19)22(23,24)25/h6-8,15H,5,9-14H2,1-4H3,(H,26,27)
InChIKeyGIBXMXXEAIKBDL-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.39
Rot. Bonds5

About N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111233989) has the molecular formula C22H31F3N6 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111233989
Molecular FormulaC22H31F3N6
Molecular Weight436.53 g/mol
Exact Mass436.26
IUPAC NameN-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N6/c1-5-26-21(27-10-9-20-16(2)28-29(4)17(20)3)31-13-11-30(12-14-31)19-8-6-7-18(15-19)22(23,24)25/h6-8,15H,5,9-14H2,1-4H3,(H,26,27)
InChIKeyGIBXMXXEAIKBDL-UHFFFAOYSA-N
XLogP3.39
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide 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-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111233989) is N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is GIBXMXXEAIKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6/c1-5-26-21(27-10-9-20-16(2)28-29(4)17(20)3)31-13-11-30(12-14-31)19-8-6-7-18(15-19)22(23,24)25/h6-8,15H,5,9-14H2,1-4H3,(H,26,27).
What are the key properties of N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 436.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111233989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).