1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

C15H21N5 — CID 62362234

IUPAC1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1-n1cccn1
InChIInChI=1S/C15H21N5/c1-15(2,3)19-14(16)17-11-12-7-4-5-8-13(12)20-10-6-9-18-20/h4-10H,11H2,1-3H3,(H3,16,17,19)
InChIKeyIFOSTHKVJFNCEO-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.08
Rot. Bonds3

About 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine

1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 62362234) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID62362234
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1-n1cccn1
InChIInChI=1S/C15H21N5/c1-15(2,3)19-14(16)17-11-12-7-4-5-8-13(12)20-10-6-9-18-20/h4-10H,11H2,1-3H3,(H3,16,17,19)
InChIKeyIFOSTHKVJFNCEO-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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine (CID 62362234) is 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccccc1-n1cccn1.
What is the InChIKey of 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is IFOSTHKVJFNCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-15(2,3)19-14(16)17-11-12-7-4-5-8-13(12)20-10-6-9-18-20/h4-10H,11H2,1-3H3,(H3,16,17,19).
What are the key properties of 1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine?
1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)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-[(2-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 62362234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).