1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine

C13H25N5 — CID 111129039

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C13H25N5/c1-4-6-7-8-15-13(14-5-2)16-9-12-10-17-18(3)11-12/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyDDCVJJMZFWHMDF-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.67
Rot. Bonds7

About 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine (PubChem CID 111129039) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
PubChem CID111129039
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C13H25N5/c1-4-6-7-8-15-13(14-5-2)16-9-12-10-17-18(3)11-12/h10-11H,4-9H2,1-3H3,(H2,14,15,16)
InChIKeyDDCVJJMZFWHMDF-UHFFFAOYSA-N
XLogP1.67
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.67
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-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971647
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111392231
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081473
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111280394
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940859
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine (CID 111129039) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine is CCCCCN/C(=N/Cc1cnn(C)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine?
The InChIKey is DDCVJJMZFWHMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-4-6-7-8-15-13(14-5-2)16-9-12-10-17-18(3)11-12/h10-11H,4-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine has a molecular weight of 251.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine is sourced from PubChem (CID 111129039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).