2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine

C20H32N6 — CID 111161071

IUPAC2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC
InChIInChI=1S/C20H32N6/c1-5-7-8-9-12-22-20(21-6-2)24-15-18-10-11-19(23-14-18)26-17(4)13-16(3)25-26/h10-11,13-14H,5-9,12,15H2,1-4H3,(H2,21,22,24)
InChIKeyPSTPVMJQKAGITO-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.52
Rot. Bonds9

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine (PubChem CID 111161071) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
PubChem CID111161071
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC
InChIInChI=1S/C20H32N6/c1-5-7-8-9-12-22-20(21-6-2)24-15-18-10-11-19(23-14-18)26-17(4)13-16(3)25-26/h10-11,13-14H,5-9,12,15H2,1-4H3,(H2,21,22,24)
InChIKeyPSTPVMJQKAGITO-UHFFFAOYSA-N
XLogP3.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.52
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-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973491
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
CID 111053216
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345503
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277535
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169791
1-(cyclopropylmethyl)-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111869468
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362537
1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111131165
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970813
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900729

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine?
The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine (CID 111161071) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine.
What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine?
The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine is CCCCCCN/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC.
What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine?
The InChIKey is PSTPVMJQKAGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-5-7-8-9-12-22-20(21-6-2)24-15-18-10-11-19(23-14-18)26-17(4)13-16(3)25-26/h10-11,13-14H,5-9,12,15H2,1-4H3,(H2,21,22,24).
What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine?
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine has a molecular weight of 356.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine is sourced from PubChem (CID 111161071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).