1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C15H29N5 — CID 111159527

IUPAC1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCCCN(C)/C(=N/CC(C)Cn1cccn1)NCC
InChIInChI=1S/C15H29N5/c1-5-7-10-19(4)15(16-6-2)17-12-14(3)13-20-11-8-9-18-20/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,16,17)
InChIKeyINSIRAATHHMQFB-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.22
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111159527) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111159527
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCCCN(C)/C(=N/CC(C)Cn1cccn1)NCC
InChIInChI=1S/C15H29N5/c1-5-7-10-19(4)15(16-6-2)17-12-14(3)13-20-11-8-9-18-20/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,16,17)
InChIKeyINSIRAATHHMQFB-UHFFFAOYSA-N
XLogP2.22
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1,2-dimethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111158826
3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299030
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111281515
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111161598
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propylguanidine
CID 111226135
1,1,3,3-tetramethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111070558
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
1-tert-butyl-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110967020
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111160214

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111159527) is 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCCCN(C)/C(=N/CC(C)Cn1cccn1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is INSIRAATHHMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-5-7-10-19(4)15(16-6-2)17-12-14(3)13-20-11-8-9-18-20/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,16,17).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111159527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).