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

C25H27F6N5 — CID 73355629

IUPACN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F6N5/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(22-8-6-21(7-9-22)25(29,30)31)33-23(19)18-2-4-20(5-3-18)24(26,27)28/h2-9,17,32H,10-16H2,1H3
InChIKeyUQPZQFVCIRZJML-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.91
Rot. Bonds7

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

N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 73355629) has the molecular formula C25H27F6N5 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID73355629
Molecular FormulaC25H27F6N5
Molecular Weight511.51 g/mol
Exact Mass511.22
IUPAC NameN-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F6N5/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(22-8-6-21(7-9-22)25(29,30)31)33-23(19)18-2-4-20(5-3-18)24(26,27)28/h2-9,17,32H,10-16H2,1H3
InChIKeyUQPZQFVCIRZJML-UHFFFAOYSA-N
XLogP4.91
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.91
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
(1R)-1-(3-chlorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44543088
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

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 73355629) is N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is UQPZQFVCIRZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N5/c1-34-12-14-35(15-13-34)11-10-32-16-19-17-36(22-8-6-21(7-9-22)25(29,30)31)33-23(19)18-2-4-20(5-3-18)24(26,27)28/h2-9,17,32H,10-16H2,1H3.
What are the key properties of N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 511.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-bis[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 73355629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).