2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C17H22ClN5O2S — CID 111792320

IUPAC2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN5O2S/c1-2-19-17(22-15-7-8-26(24,25)12-15)20-9-13-10-21-23(11-13)16-5-3-14(18)4-6-16/h3-6,10-11,15H,2,7-9,12H2,1H3,(H2,19,20,22)
InChIKeyVNTZSKXUCIKJQQ-UHFFFAOYSA-N
MW395.92 g/mol
LogP1.77
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111792320) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111792320
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22ClN5O2S/c1-2-19-17(22-15-7-8-26(24,25)12-15)20-9-13-10-21-23(11-13)16-5-3-14(18)4-6-16/h3-6,10-11,15H,2,7-9,12H2,1H3,(H2,19,20,22)
InChIKeyVNTZSKXUCIKJQQ-UHFFFAOYSA-N
XLogP1.77
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 51.77
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

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792319
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111140498
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111581060
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111141721
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111141443
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111792344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111141442

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111792320) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is VNTZSKXUCIKJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-2-19-17(22-15-7-8-26(24,25)12-15)20-9-13-10-21-23(11-13)16-5-3-14(18)4-6-16/h3-6,10-11,15H,2,7-9,12H2,1H3,(H2,19,20,22).
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 395.92 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111792320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).