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

C11H21N5 — CID 111125027

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NC(C)C
InChIInChI=1S/C11H21N5/c1-5-12-11(15-9(2)3)13-6-10-7-14-16(4)8-10/h7-9H,5-6H2,1-4H3,(H2,12,13,15)
InChIKeyGKPAQOTXWNHMID-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.88
Rot. Bonds4

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

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (PubChem CID 111125027) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
PubChem CID111125027
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NC(C)C
InChIInChI=1S/C11H21N5/c1-5-12-11(15-9(2)3)13-6-10-7-14-16(4)8-10/h7-9H,5-6H2,1-4H3,(H2,12,13,15)
InChIKeyGKPAQOTXWNHMID-UHFFFAOYSA-N
XLogP0.88
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.88
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-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
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-(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
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine (CID 111125027) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine is CCN/C(=N\Cc1cnn(C)c1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
The InChIKey is GKPAQOTXWNHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c1-5-12-11(15-9(2)3)13-6-10-7-14-16(4)8-10/h7-9H,5-6H2,1-4H3,(H2,12,13,15).
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine has a molecular weight of 223.32 g/mol, XLogP of 0.88, 4 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-propan-2-ylguanidine is sourced from PubChem (CID 111125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).