1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C17H24BrN5 — CID 111954935

IUPAC1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrN5/c1-17(2,13-5-7-14(18)8-6-13)12-21-16(19-3)20-11-15-9-10-22-23(15)4/h5-10H,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyFOHZBBWEDGEQLL-UHFFFAOYSA-N
MW378.32 g/mol
LogP2.83
Rot. Bonds5

About 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954935) has the molecular formula C17H24BrN5 and a molecular weight of 378.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954935
Molecular FormulaC17H24BrN5
Molecular Weight378.32 g/mol
Exact Mass377.12
IUPAC Name1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrN5/c1-17(2,13-5-7-14(18)8-6-13)12-21-16(19-3)20-11-15-9-10-22-23(15)4/h5-10H,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyFOHZBBWEDGEQLL-UHFFFAOYSA-N
XLogP2.83
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 52.83
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'}

Analyze 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956474
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111694424
1-[2-(4-chlorophenyl)-2-ethylbutyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954666
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
1-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707683
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954935) is 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is FOHZBBWEDGEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5/c1-17(2,13-5-7-14(18)8-6-13)12-21-16(19-3)20-11-15-9-10-22-23(15)4/h5-10H,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 378.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).