1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine

C21H27N5S — CID 111704837

IUPAC1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)c1ccsc1
InChIInChI=1S/C21H27N5S/c1-3-22-21(23-13-17(2)20-9-12-27-16-20)24-14-18-7-4-5-8-19(18)15-26-11-6-10-25-26/h4-12,16-17H,3,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyYZQVATVMRXSOFN-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.85
Rot. Bonds8

About 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704837) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704837
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)c1ccsc1
InChIInChI=1S/C21H27N5S/c1-3-22-21(23-13-17(2)20-9-12-27-16-20)24-14-18-7-4-5-8-19(18)15-26-11-6-10-25-26/h4-12,16-17H,3,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyYZQVATVMRXSOFN-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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'}

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Related Compounds

1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704153
1-[2-(diethylamino)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851300
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111703534
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704649
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852198
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111704419
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111990217

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704837) is 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(C)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is YZQVATVMRXSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-3-22-21(23-13-17(2)20-9-12-27-16-20)24-14-18-7-4-5-8-19(18)15-26-11-6-10-25-26/h4-12,16-17H,3,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 381.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).