1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C17H23N5 — CID 136926052

IUPAC1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC=CCN/C(=N/CCc1ccc(-n2cccn2)cc1)NCC
InChIInChI=1S/C17H23N5/c1-3-11-19-17(18-4-2)20-13-10-15-6-8-16(9-7-15)22-14-5-12-21-22/h3,5-9,12,14H,1,4,10-11,13H2,2H3,(H2,18,19,20)
InChIKeyKKOMNQCBYJBFSB-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.16
Rot. Bonds7

About 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 136926052) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID136926052
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC=CCN/C(=N/CCc1ccc(-n2cccn2)cc1)NCC
InChIInChI=1S/C17H23N5/c1-3-11-19-17(18-4-2)20-13-10-15-6-8-16(9-7-15)22-14-5-12-21-22/h3,5-9,12,14H,1,4,10-11,13H2,2H3,(H2,18,19,20)
InChIKeyKKOMNQCBYJBFSB-UHFFFAOYSA-N
XLogP2.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.16
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111189959
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864636
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863640

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 136926052) is 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C=CCN/C(=N/CCc1ccc(-n2cccn2)cc1)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is KKOMNQCBYJBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-3-11-19-17(18-4-2)20-13-10-15-6-8-16(9-7-15)22-14-5-12-21-22/h3,5-9,12,14H,1,4,10-11,13H2,2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 297.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 136926052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).