2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C21H27N5S — CID 111673292

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C21H27N5S/c1-17(15-20-5-3-14-27-20)16-24-21(22-2)23-12-10-18-6-8-19(9-7-18)26-13-4-11-25-26/h3-9,11,13-14,17H,10,12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyURCPFJIREWUKSB-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.52
Rot. Bonds8

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111673292) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111673292
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Cc1cccs1
InChIInChI=1S/C21H27N5S/c1-17(15-20-5-3-14-27-20)16-24-21(22-2)23-12-10-18-6-8-19(9-7-18)26-13-4-11-25-26/h3-9,11,13-14,17H,10,12,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyURCPFJIREWUKSB-UHFFFAOYSA-N
XLogP3.52
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine 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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111673052
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258900
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111673734
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864199
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111039657
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111585083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111673292) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is URCPFJIREWUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-17(15-20-5-3-14-27-20)16-24-21(22-2)23-12-10-18-6-8-19(9-7-18)26-13-4-11-25-26/h3-9,11,13-14,17H,10,12,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 381.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111673292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).