2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine

C20H24ClN5OS — CID 111502801

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H24ClN5OS/c1-3-22-20(23-12-17(27)18-9-10-19(21)28-18)25(2)13-15-11-24-26(14-15)16-7-5-4-6-8-16/h4-11,14,17,27H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyXJZOOBZVFYATPZ-UHFFFAOYSA-N
MW417.97 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111502801) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111502801
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H24ClN5OS/c1-3-22-20(23-12-17(27)18-9-10-19(21)28-18)25(2)13-15-11-24-26(14-15)16-7-5-4-6-8-16/h4-11,14,17,27H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyXJZOOBZVFYATPZ-UHFFFAOYSA-N
XLogP3.72
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502280
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502270
2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501690
1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol
CID 111469606
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519478
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
CID 111493476

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111502801) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XJZOOBZVFYATPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-3-22-20(23-12-17(27)18-9-10-19(21)28-18)25(2)13-15-11-24-26(14-15)16-7-5-4-6-8-16/h4-11,14,17,27H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 417.97 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111502801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).