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

C12H23N5 — CID 110943400

IUPAC1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NC(C)CC
InChIInChI=1S/C12H23N5/c1-5-10(3)16-12(13-6-2)14-7-11-8-15-17(4)9-11/h8-10H,5-7H2,1-4H3,(H2,13,14,16)
InChIKeyWGPYZGLXIOFIOJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.27
Rot. Bonds5

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

1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 110943400) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID110943400
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NC(C)CC
InChIInChI=1S/C12H23N5/c1-5-10(3)16-12(13-6-2)14-7-11-8-15-17(4)9-11/h8-10H,5-7H2,1-4H3,(H2,13,14,16)
InChIKeyWGPYZGLXIOFIOJ-UHFFFAOYSA-N
XLogP1.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
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-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111715476
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111713047
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111718441

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 110943400) is 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(C)c1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is WGPYZGLXIOFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-5-10(3)16-12(13-6-2)14-7-11-8-15-17(4)9-11/h8-10H,5-7H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 237.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110943400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).