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

C17H24ClN5 — CID 111197250

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCC(C)Cn1cccn1
InChIInChI=1S/C17H24ClN5/c1-14(13-23-11-3-9-22-23)12-21-17(19-2)20-10-8-15-4-6-16(18)7-5-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyMMPKDYBTHVYERS-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.58
Rot. Bonds7

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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111197250) has the molecular formula C17H24ClN5 and a molecular weight of 333.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111197250
Molecular FormulaC17H24ClN5
Molecular Weight333.87 g/mol
Exact Mass333.17
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NCC(C)Cn1cccn1
InChIInChI=1S/C17H24ClN5/c1-14(13-23-11-3-9-22-23)12-21-17(19-2)20-10-8-15-4-6-16(18)7-5-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyMMPKDYBTHVYERS-UHFFFAOYSA-N
XLogP2.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680479
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420935
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171988
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111197250) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is C/N=C(/NCCc1ccc(Cl)cc1)NCC(C)Cn1cccn1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is MMPKDYBTHVYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5/c1-14(13-23-11-3-9-22-23)12-21-17(19-2)20-10-8-15-4-6-16(18)7-5-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 333.87 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111197250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).