1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C21H31ClIN5OS — CID 109438148

IUPAC1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(c2ccc(Cl)cc2)n2cccn2)C1.I
InChIInChI=1S/C21H30ClN5OS.HI/c1-3-29(28)19-7-4-6-18(14-19)26-21(23-2)24-15-20(27-13-5-12-25-27)16-8-10-17(22)11-9-16;/h5,8-13,18-20H,3-4,6-7,14-15H2,1-2H3,(H2,23,24,26);1H
InChIKeyAXAPVFAMKWNXPF-UHFFFAOYSA-N
MW563.94 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109438148) has the molecular formula C21H31ClIN5OS and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109438148
Molecular FormulaC21H31ClIN5OS
Molecular Weight563.94 g/mol
Exact Mass563.10
IUPAC Name1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(c2ccc(Cl)cc2)n2cccn2)C1.I
InChIInChI=1S/C21H30ClN5OS.HI/c1-3-29(28)19-7-4-6-18(14-19)26-21(23-2)24-15-20(27-13-5-12-25-27)16-8-10-17(22)11-9-16;/h5,8-13,18-20H,3-4,6-7,14-15H2,1-2H3,(H2,23,24,26);1H
InChIKeyAXAPVFAMKWNXPF-UHFFFAOYSA-N
XLogP3.99
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.94
LogP ≤ 53.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109438148) is 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCC(c2ccc(Cl)cc2)n2cccn2)C1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is AXAPVFAMKWNXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5OS.HI/c1-3-29(28)19-7-4-6-18(14-19)26-21(23-2)24-15-20(27-13-5-12-25-27)16-8-10-17(22)11-9-16;/h5,8-13,18-20H,3-4,6-7,14-15H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 563.94 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109438148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).