2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C19H27IN8 — CID 111530990

IUPAC2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C19H26N8.HI/c1-20-19(21-10-2-3-13-26-15-23-24-16-26)22-12-9-17-5-7-18(8-6-17)27-14-4-11-25-27;/h4-8,11,14-16H,2-3,9-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyHCTSTCGBPXIZNJ-UHFFFAOYSA-N
MW494.39 g/mol
LogP2.27
Rot. Bonds9

About 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111530990) has the molecular formula C19H27IN8 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111530990
Molecular FormulaC19H27IN8
Molecular Weight494.39 g/mol
Exact Mass494.14
IUPAC Name2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C19H26N8.HI/c1-20-19(21-10-2-3-13-26-15-23-24-16-26)22-12-9-17-5-7-18(8-6-17)27-14-4-11-25-27;/h4-8,11,14-16H,2-3,9-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyHCTSTCGBPXIZNJ-UHFFFAOYSA-N
XLogP2.27
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863944
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864539
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863951
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111530990) is 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is HCTSTCGBPXIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8.HI/c1-20-19(21-10-2-3-13-26-15-23-24-16-26)22-12-9-17-5-7-18(8-6-17)27-14-4-11-25-27;/h4-8,11,14-16H,2-3,9-10,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111530990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).