2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

C16H23N5 — CID 110954986

IUPAC2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C16H23N5/c1-2-17-16(19-14-15-8-4-3-5-9-15)18-10-6-12-21-13-7-11-20-21/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H2,17,18,19)
InChIKeyJDDPHMGYQKGDPN-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.03
Rot. Bonds7

About 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 110954986) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID110954986
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C16H23N5/c1-2-17-16(19-14-15-8-4-3-5-9-15)18-10-6-12-21-13-7-11-20-21/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H2,17,18,19)
InChIKeyJDDPHMGYQKGDPN-UHFFFAOYSA-N
XLogP2.03
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 110954986) is 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccccc1)NCCCn1cccn1.
What is the InChIKey of 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is JDDPHMGYQKGDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-2-17-16(19-14-15-8-4-3-5-9-15)18-10-6-12-21-13-7-11-20-21/h3-5,7-9,11,13H,2,6,10,12,14H2,1H3,(H2,17,18,19).
What are the key properties of 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 285.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 110954986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).