3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C16H23N5 — CID 111851916

IUPAC3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccccc1Cn1cccn1)N(C)C
InChIInChI=1S/C16H23N5/c1-4-17-16(20(2)3)18-12-14-8-5-6-9-15(14)13-21-11-7-10-19-21/h5-11H,4,12-13H2,1-3H3,(H,17,18)
InChIKeyLKRMOBNOLPAYCY-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.96
Rot. Bonds5

About 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111851916) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111851916
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccccc1Cn1cccn1)N(C)C
InChIInChI=1S/C16H23N5/c1-4-17-16(20(2)3)18-12-14-8-5-6-9-15(14)13-21-11-7-10-19-21/h5-11H,4,12-13H2,1-3H3,(H,17,18)
InChIKeyLKRMOBNOLPAYCY-UHFFFAOYSA-N
XLogP1.96
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2-trimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850456
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
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
1-[2-(diethylamino)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851300
2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110893190
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
1-propyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038103
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852198
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111851916) is 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N/Cc1ccccc1Cn1cccn1)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LKRMOBNOLPAYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-4-17-16(20(2)3)18-12-14-8-5-6-9-15(14)13-21-11-7-10-19-21/h5-11H,4,12-13H2,1-3H3,(H,17,18).
What are the key properties of 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 285.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).