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'}

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Related Compounds

1-(4-(1H-pyrazol-1-yl)benzyl)-4-phenylpiperazine
CID 25333445
1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
1-(2-fluorophenyl)-4-((1-phenyl-1H-pyrazol-4-yl)methyl)piperazine
CID 41532205
1-((3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-phenylpiperazine
CID 44412182
4-Phenyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
CID 44419065
1-(4-fluorophenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812412
(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
US11608337, Example 18
CID 132085817
1-(4-fluorophenyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
CID 2812426
N-methyl-2-(3-phenyl-1H-pyrazol-1-yl)aniline
CID 869424
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16187377

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).