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

C13H25N5 — CID 111158855

IUPAC1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C13H25N5/c1-5-7-8-17(3)13(14-6-2)15-9-12-10-16-18(4)11-12/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeySBUNKMIOYGWKLE-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.62
Rot. Bonds6

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

1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111158855) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111158855
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCCCN(C)/C(=N/Cc1cnn(C)c1)NCC
InChIInChI=1S/C13H25N5/c1-5-7-8-17(3)13(14-6-2)15-9-12-10-16-18(4)11-12/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeySBUNKMIOYGWKLE-UHFFFAOYSA-N
XLogP1.62
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.62
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-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111308505
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158268
1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111159501
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367311
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111159082
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158118
1-butyl-3-ethyl-1-methyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158084

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111158855) is 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCCCN(C)/C(=N/Cc1cnn(C)c1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SBUNKMIOYGWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-5-7-8-17(3)13(14-6-2)15-9-12-10-16-18(4)11-12/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 251.38 g/mol, XLogP of 1.62, 6 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-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111158855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).