2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol

C29H41N5O2 — CID 42878188

IUPAC2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
SMILESCCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(CCOC)Cc1cccc(C)c1O
InChIInChI=1S/C29H41N5O2/c1-5-27-26(22-32(19-20-36-4)21-24-12-10-11-23(3)28(24)35)29(33-17-15-31(6-2)16-18-33)34(30-27)25-13-8-7-9-14-25/h7-14,35H,5-6,15-22H2,1-4H3
InChIKeyAMWMMESONJLURF-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.24
Rot. Bonds11

About 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol

2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol (PubChem CID 42878188) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
PubChem CID42878188
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol
SMILESCCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(CCOC)Cc1cccc(C)c1O
InChIInChI=1S/C29H41N5O2/c1-5-27-26(22-32(19-20-36-4)21-24-12-10-11-23(3)28(24)35)29(33-17-15-31(6-2)16-18-33)34(30-27)25-13-8-7-9-14-25/h7-14,35H,5-6,15-22H2,1-4H3
InChIKeyAMWMMESONJLURF-UHFFFAOYSA-N
XLogP4.24
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
CID 42878180
N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
CID 42690545
N-[[3-ethyl-1-(3-methylphenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]ethanamine
CID 42690493
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 42878167
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(3-phenylpropyl)cyclopropanamine
CID 42690550
N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
CID 42690554
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide
CID 46079330
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 93009255
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
CID 42844308
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93217743

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol (CID 42878188) is 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol is CCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(CCOC)Cc1cccc(C)c1O.
What is the InChIKey of 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol?
The InChIKey is AMWMMESONJLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-5-27-26(22-32(19-20-36-4)21-24-12-10-11-23(3)28(24)35)29(33-17-15-31(6-2)16-18-33)34(30-27)25-13-8-7-9-14-25/h7-14,35H,5-6,15-22H2,1-4H3.
What are the key properties of 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol?
2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol has a molecular weight of 491.68 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 42878188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).