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

C25H33N5 — CID 72547541

IUPACN-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(Cc2ccccc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H33N5/c1-21-8-6-7-11-24(21)25-23(18-26-12-13-29-16-14-28(2)15-17-29)20-30(27-25)19-22-9-4-3-5-10-22/h3-11,20,26H,12-19H2,1-2H3
InChIKeyXLJWEDVDIJWLAI-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.24
Rot. Bonds8

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

N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547541) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547541
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC NameN-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(Cc2ccccc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H33N5/c1-21-8-6-7-11-24(21)25-23(18-26-12-13-29-16-14-28(2)15-17-29)20-30(27-25)19-22-9-4-3-5-10-22/h3-11,20,26H,12-19H2,1-2H3
InChIKeyXLJWEDVDIJWLAI-UHFFFAOYSA-N
XLogP3.24
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-benzyl-3-(2-methylphenyl)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-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547541) is N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(Cc2ccccc2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is XLJWEDVDIJWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5/c1-21-8-6-7-11-24(21)25-23(18-26-12-13-29-16-14-28(2)15-17-29)20-30(27-25)19-22-9-4-3-5-10-22/h3-11,20,26H,12-19H2,1-2H3.
What are the key properties of N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 403.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).