1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

C16H23N5O2S — CID 111613412

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-17-16(19-12-14-9-11-20-21-14)18-10-8-13-4-6-15(7-5-13)24(2,22)23/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyUDQCZYXNFJUODC-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.11
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111613412) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111613412
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23N5O2S/c1-3-17-16(19-12-14-9-11-20-21-14)18-10-8-13-4-6-15(7-5-13)24(2,22)23/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyUDQCZYXNFJUODC-UHFFFAOYSA-N
XLogP1.11
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111245969
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111395924
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192549
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613820
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111613157
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (CID 111613412) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is CCN/C(=N\Cc1ccn[nH]1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is UDQCZYXNFJUODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-17-16(19-12-14-9-11-20-21-14)18-10-8-13-4-6-15(7-5-13)24(2,22)23/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,20,21)(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 349.46 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111613412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).