1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C19H30N6O2S — CID 111863548

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H30N6O2S/c1-4-28(26,27)24(3)15-5-12-21-19(20-2)22-14-11-17-7-9-18(10-8-17)25-16-6-13-23-25/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyRCUPLWJMKSHPSS-UHFFFAOYSA-N
MW406.56 g/mol
LogP1.25
Rot. Bonds10

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863548) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863548
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H30N6O2S/c1-4-28(26,27)24(3)15-5-12-21-19(20-2)22-14-11-17-7-9-18(10-8-17)25-16-6-13-23-25/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyRCUPLWJMKSHPSS-UHFFFAOYSA-N
XLogP1.25
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864547
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111651268
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863944
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864399

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863548) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is RCUPLWJMKSHPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S/c1-4-28(26,27)24(3)15-5-12-21-19(20-2)22-14-11-17-7-9-18(10-8-17)25-16-6-13-23-25/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 406.56 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).