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

C19H36N6 — CID 111279939

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H36N6/c1-5-20-19(22-14-16(2)15-24-10-6-7-11-24)21-9-8-12-25-18(4)13-17(3)23-25/h13,16H,5-12,14-15H2,1-4H3,(H2,20,21,22)
InChIKeyVQENOTMMYJKFNK-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.18
Rot. Bonds9

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111279939) has the molecular formula C19H36N6 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111279939
Molecular FormulaC19H36N6
Molecular Weight348.54 g/mol
Exact Mass348.30
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)CN1CCCC1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H36N6/c1-5-20-19(22-14-16(2)15-24-10-6-7-11-24)21-9-8-12-25-18(4)13-17(3)23-25/h13,16H,5-12,14-15H2,1-4H3,(H2,20,21,22)
InChIKeyVQENOTMMYJKFNK-UHFFFAOYSA-N
XLogP2.18
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.18
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

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-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
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-(2-ethylbutyl)guanidine
CID 111778581
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187274
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)-2-methylpropyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627728
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148026
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
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-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712409

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 111279939) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)CN1CCCC1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is VQENOTMMYJKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6/c1-5-20-19(22-14-16(2)15-24-10-6-7-11-24)21-9-8-12-25-18(4)13-17(3)23-25/h13,16H,5-12,14-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111279939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).