1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C17H26IN5 — CID 111125273

IUPAC1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NC(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-4-18-17(21-14(2)3)19-12-15-8-5-6-9-16(15)13-22-11-7-10-20-22;/h5-11,14H,4,12-13H2,1-3H3,(H2,18,19,21);1H
InChIKeyAVUIVRWVVMKJQJ-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.01
Rot. Bonds6

About 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111125273) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111125273
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NC(C)C.I
InChIInChI=1S/C17H25N5.HI/c1-4-18-17(21-14(2)3)19-12-15-8-5-6-9-16(15)13-22-11-7-10-20-22;/h5-11,14H,4,12-13H2,1-3H3,(H2,18,19,21);1H
InChIKeyAVUIVRWVVMKJQJ-UHFFFAOYSA-N
XLogP3.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-[2-(diethylamino)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851300
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852192
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665765
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126386

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111125273) is 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NC(C)C.I.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AVUIVRWVVMKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-4-18-17(21-14(2)3)19-12-15-8-5-6-9-16(15)13-22-11-7-10-20-22;/h5-11,14H,4,12-13H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111125273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).