2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C13H26IN5 — CID 111068793

IUPAC2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C13H25N5.HI/c1-5-6-8-15-13(14)16-9-7-12-10(2)17-18(4)11(12)3;/h5-9H2,1-4H3,(H3,14,15,16);1H
InChIKeyWEJZVFVGANHOLJ-UHFFFAOYSA-N
MW379.29 g/mol
LogP1.90
Rot. Bonds6

About 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111068793) has the molecular formula C13H26IN5 and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111068793
Molecular FormulaC13H26IN5
Molecular Weight379.29 g/mol
Exact Mass379.12
IUPAC Name2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C13H25N5.HI/c1-5-6-8-15-13(14)16-9-7-12-10(2)17-18(4)11(12)3;/h5-9H2,1-4H3,(H3,14,15,16);1H
InChIKeyWEJZVFVGANHOLJ-UHFFFAOYSA-N
XLogP1.90
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110914357
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
2-(2-methylpropyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068805
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 167965198
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pentanamide
CID 86930102
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111801215
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111599144
1-ethyl-2-(2-ethylhexyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111127889
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111068793) is 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCCC/N=C(\N)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WEJZVFVGANHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.HI/c1-5-6-8-15-13(14)16-9-7-12-10(2)17-18(4)11(12)3;/h5-9H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111068793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).