N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C25H30F3N5 — CID 72547292

IUPACN-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2cccc(C(F)(F)F)c2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H30F3N5/c1-19-6-3-4-9-23(19)24-20(17-29-10-11-32-14-12-31(2)13-15-32)18-33(30-24)22-8-5-7-21(16-22)25(26,27)28/h3-9,16,18,29H,10-15,17H2,1-2H3
InChIKeyLKZKRLLVOJYXMU-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.20
Rot. Bonds7

About N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547292) has the molecular formula C25H30F3N5 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547292
Molecular FormulaC25H30F3N5
Molecular Weight457.54 g/mol
Exact Mass457.25
IUPAC NameN-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2cccc(C(F)(F)F)c2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H30F3N5/c1-19-6-3-4-9-23(19)24-20(17-29-10-11-32-14-12-31(2)13-15-32)18-33(30-24)22-8-5-7-21(16-22)25(26,27)28/h3-9,16,18,29H,10-15,17H2,1-2H3
InChIKeyLKZKRLLVOJYXMU-UHFFFAOYSA-N
XLogP4.20
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine 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-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547292) is N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(-c2cccc(C(F)(F)F)c2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is LKZKRLLVOJYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5/c1-19-6-3-4-9-23(19)24-20(17-29-10-11-32-14-12-31(2)13-15-32)18-33(30-24)22-8-5-7-21(16-22)25(26,27)28/h3-9,16,18,29H,10-15,17H2,1-2H3.
What are the key properties of N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 457.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).