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

C17H27IN6 — CID 111158118

IUPAC1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccnc(-n2cccn2)c1)NCC.I
InChIInChI=1S/C17H26N6.HI/c1-4-6-11-22(3)17(18-5-2)20-14-15-8-10-19-16(13-15)23-12-7-9-21-23;/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,18,20);1H
InChIKeyUBXYAPUEQNSLOG-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.08
Rot. Bonds7

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

1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111158118) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111158118
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccnc(-n2cccn2)c1)NCC.I
InChIInChI=1S/C17H26N6.HI/c1-4-6-11-22(3)17(18-5-2)20-14-15-8-10-19-16(13-15)23-12-7-9-21-23;/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,18,20);1H
InChIKeyUBXYAPUEQNSLOG-UHFFFAOYSA-N
XLogP3.08
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-1-methyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158084
1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111159082
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109384410
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111692115
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111239657
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111605132

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111158118) is 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccnc(-n2cccn2)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is UBXYAPUEQNSLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-4-6-11-22(3)17(18-5-2)20-14-15-8-10-19-16(13-15)23-12-7-9-21-23;/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,18,20);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111158118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).