1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C14H21IN6 — CID 111192549

IUPAC1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1ccccn1.I
InChIInChI=1S/C14H20N6.HI/c1-2-15-14(18-11-13-7-10-19-20-13)17-9-6-12-5-3-4-8-16-12;/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,19,20)(H2,15,17,18);1H
InChIKeyOLJMVRRNEHEMCQ-UHFFFAOYSA-N
MW400.27 g/mol
LogP1.72
Rot. Bonds6

About 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192549) has the molecular formula C14H21IN6 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192549
Molecular FormulaC14H21IN6
Molecular Weight400.27 g/mol
Exact Mass400.09
IUPAC Name1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCc1ccccn1.I
InChIInChI=1S/C14H20N6.HI/c1-2-15-14(18-11-13-7-10-19-20-13)17-9-6-12-5-3-4-8-16-12;/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,19,20)(H2,15,17,18);1H
InChIKeyOLJMVRRNEHEMCQ-UHFFFAOYSA-N
XLogP1.72
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-ethyl-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111395924
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324
2-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 75496465
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111665060
1-ethyl-3-(2-pyridin-2-ylethyl)-2-(quinolin-4-ylmethyl)guanidine
CID 111968487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192549) is 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OLJMVRRNEHEMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6.HI/c1-2-15-14(18-11-13-7-10-19-20-13)17-9-6-12-5-3-4-8-16-12;/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,19,20)(H2,15,17,18);1H.
What are the key properties of 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 400.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).