1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

C19H31IN6O2S — CID 111280450

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H30N6O2S.HI/c1-5-20-19(21-11-8-12-25-16(3)13-15(2)23-25)22-14-17-9-6-7-10-18(17)24-28(4,26)27;/h6-7,9-10,13,24H,5,8,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPQDIKVJTFWIOEC-UHFFFAOYSA-N
MW534.47 g/mol
LogP2.63
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111280450) has the molecular formula C19H31IN6O2S and a molecular weight of 534.47 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
PubChem CID111280450
Molecular FormulaC19H31IN6O2S
Molecular Weight534.47 g/mol
Exact Mass534.13
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H30N6O2S.HI/c1-5-20-19(21-11-8-12-25-16(3)13-15(2)23-25)22-14-17-9-6-7-10-18(17)24-28(4,26)27;/h6-7,9-10,13,24H,5,8,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPQDIKVJTFWIOEC-UHFFFAOYSA-N
XLogP2.63
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266927
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278234
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280968
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280700
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278421
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111280424

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (CID 111280450) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PQDIKVJTFWIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S.HI/c1-5-20-19(21-11-8-12-25-16(3)13-15(2)23-25)22-14-17-9-6-7-10-18(17)24-28(4,26)27;/h6-7,9-10,13,24H,5,8,11-12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111280450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).