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

C23H33F2N5 — CID 72546530

IUPACN-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2C2CCCCC2)CC1
InChIInChI=1S/C23H33F2N5/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/h7-8,15,17-18,26H,2-6,9-14,16H2,1H3
InChIKeyRXKLLHAFHLIVTF-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.54
Rot. Bonds7

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

N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546530) has the molecular formula C23H33F2N5 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546530
Molecular FormulaC23H33F2N5
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2C2CCCCC2)CC1
InChIInChI=1S/C23H33F2N5/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/h7-8,15,17-18,26H,2-6,9-14,16H2,1H3
InChIKeyRXKLLHAFHLIVTF-UHFFFAOYSA-N
XLogP3.54
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-cyclohexyl-1-(2,4-difluorophenyl)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-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546530) is N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2C2CCCCC2)CC1.
What is the InChIKey of N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is RXKLLHAFHLIVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5/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/h7-8,15,17-18,26H,2-6,9-14,16H2,1H3.
What are the key properties of N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 417.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyclohexyl-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).