N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C23H27F2N5 — CID 72546532

IUPACN-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H27F2N5/c1-28-11-13-29(14-12-28)10-9-26-16-19-17-30(22-8-7-20(24)15-21(22)25)27-23(19)18-5-3-2-4-6-18/h2-8,15,17,26H,9-14,16H2,1H3
InChIKeyJWLIBCZJJCMQLQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.15
Rot. Bonds7

About N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546532) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546532
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H27F2N5/c1-28-11-13-29(14-12-28)10-9-26-16-19-17-30(22-8-7-20(24)15-21(22)25)27-23(19)18-5-3-2-4-6-18/h2-8,15,17,26H,9-14,16H2,1H3
InChIKeyJWLIBCZJJCMQLQ-UHFFFAOYSA-N
XLogP3.15
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.15
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
Sant-1
CID 6878030
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CID 71710904
1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 21219157
4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
(1S,3R)-N-((1-ethyl-5-(5-fluoro-6-methylpyridin-3-yl)-4-methyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270907
(1S,3R)-3-fluoro-N-((5-(5-fluoro-6-methylpyridin-3-yl)-1-isopropyl-4-methyl-1H-pyrazol-3-yl)methyl)cyclopentanamine
CID 45273531
1-Phenyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine
CID 10403608
4-phenyl-1-((1-phenyl-1H-pyrazol-4-yl)methyl)-1,2,3,6-tetrahydropyridine
CID 11983282
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546532) is N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is JWLIBCZJJCMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-28-11-13-29(14-12-28)10-9-26-16-19-17-30(22-8-7-20(24)15-21(22)25)27-23(19)18-5-3-2-4-6-18/h2-8,15,17,26H,9-14,16H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 411.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).