1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine

C20H25N5OS — CID 109419620

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H25N5OS/c1-3-21-19(23-15-20(2,26)18-10-7-13-27-18)22-14-16-11-12-25(24-16)17-8-5-4-6-9-17/h4-13,26H,3,14-15H2,1-2H3,(H2,21,22,23)
InChIKeySJSOQAPSGFLVBK-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.90
Rot. Bonds7

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 109419620) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID109419620
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H25N5OS/c1-3-21-19(23-15-20(2,26)18-10-7-13-27-18)22-14-16-11-12-25(24-16)17-8-5-4-6-9-17/h4-13,26H,3,14-15H2,1-2H3,(H2,21,22,23)
InChIKeySJSOQAPSGFLVBK-UHFFFAOYSA-N
XLogP2.90
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111663566
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109420376
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111657648
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420374
N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111382855
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419992
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 109419950
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 109419620) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is SJSOQAPSGFLVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-3-21-19(23-15-20(2,26)18-10-7-13-27-18)22-14-16-11-12-25(24-16)17-8-5-4-6-9-17/h4-13,26H,3,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 383.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109419620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).