2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C18H32N6O — CID 111280169

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H32N6O/c1-4-19-18(21-10-8-17(25)23-11-5-6-12-23)20-9-7-13-24-16(3)14-15(2)22-24/h14H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyDTZMVIKZLGBBDD-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.46
Rot. Bonds8

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111280169) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111280169
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H32N6O/c1-4-19-18(21-10-8-17(25)23-11-5-6-12-23)20-9-7-13-24-16(3)14-15(2)22-24/h14H,4-13H2,1-3H3,(H2,19,20,21)
InChIKeyDTZMVIKZLGBBDD-UHFFFAOYSA-N
XLogP1.46
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567945
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111279202
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111280498
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111279446
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111278679
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278459
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111278894
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111278287
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111209680
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111280169) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCC(=O)N1CCCC1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is DTZMVIKZLGBBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-4-19-18(21-10-8-17(25)23-11-5-6-12-23)20-9-7-13-24-16(3)14-15(2)22-24/h14H,4-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 348.50 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111280169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).