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

C15H21N5 — CID 119119672

IUPAC1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N5/c1-15(2,3)18-14(16)17-11-12-9-10-20(19-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H3,16,17,18)
InChIKeyGBWNUVKWGVJUGS-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.08
Rot. Bonds3

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

1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 119119672) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID119119672
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N5/c1-15(2,3)18-14(16)17-11-12-9-10-20(19-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H3,16,17,18)
InChIKeyGBWNUVKWGVJUGS-UHFFFAOYSA-N
XLogP2.08
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.08
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-cyclohexyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 119119668
N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111382855
1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821251
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 62362234
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038265
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111073865
1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097137
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363931

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 119119672) is 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is GBWNUVKWGVJUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-15(2,3)18-14(16)17-11-12-9-10-20(19-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine?
1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 271.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 119119672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).