2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

C12H15N5 — CID 110028940

IUPAC2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCn1cc(CN=C(N)N)c(-c2ccccc2)n1
InChIInChI=1S/C12H15N5/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,13,14,15)
InChIKeyUWCLWJOZWGEUCH-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.86
Rot. Bonds3

About 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine

2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 110028940) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID110028940
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
SMILESCn1cc(CN=C(N)N)c(-c2ccccc2)n1
InChIInChI=1S/C12H15N5/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,13,14,15)
InChIKeyUWCLWJOZWGEUCH-UHFFFAOYSA-N
XLogP0.86
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.86
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

2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028939
1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028989
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110029033
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridazine-3-carboxamide
CID 133449091
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110051794
2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034738
2-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)ethanimidamide
CID 121213813
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 77082472
5-chloro-6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridine-3-carboxamide
CID 133449160
[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methanol
CID 39095867

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine (CID 110028940) is 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is Cn1cc(CN=C(N)N)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is UWCLWJOZWGEUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,13,14,15).
What are the key properties of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine?
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 229.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110028940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).