1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine

C17H33N5 — CID 111778581

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)CC)NCCCn1nc(C)cc1C
InChIInChI=1S/C17H33N5/c1-6-16(7-2)13-20-17(18-8-3)19-10-9-11-22-15(5)12-14(4)21-22/h12,16H,6-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyHUFWCKGPDMMLID-UHFFFAOYSA-N
MW307.49 g/mol
LogP2.88
Rot. Bonds9

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine (PubChem CID 111778581) has the molecular formula C17H33N5 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
PubChem CID111778581
Molecular FormulaC17H33N5
Molecular Weight307.49 g/mol
Exact Mass307.27
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)CC)NCCCn1nc(C)cc1C
InChIInChI=1S/C17H33N5/c1-6-16(7-2)13-20-17(18-8-3)19-10-9-11-22-15(5)12-14(4)21-22/h12,16H,6-11,13H2,1-5H3,(H2,18,19,20)
InChIKeyHUFWCKGPDMMLID-UHFFFAOYSA-N
XLogP2.88
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 52.88
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712409
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606035
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111502259
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111514120
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine (CID 111778581) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine is CCN/C(=N\CC(CC)CC)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
The InChIKey is HUFWCKGPDMMLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5/c1-6-16(7-2)13-20-17(18-8-3)19-10-9-11-22-15(5)12-14(4)21-22/h12,16H,6-11,13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine has a molecular weight of 307.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine is sourced from PubChem (CID 111778581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).