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

C21H25N5 — CID 111900371

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H25N5/c1-17-7-6-10-19(11-17)12-23-21(22-2)24-13-20-14-25-26(16-20)15-18-8-4-3-5-9-18/h3-11,14,16H,12-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyICBZRKCKXSSGTC-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.11
Rot. Bonds6

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

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900371) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111900371
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H25N5/c1-17-7-6-10-19(11-17)12-23-21(22-2)24-13-20-14-25-26(16-20)15-18-8-4-3-5-9-18/h3-11,14,16H,12-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyICBZRKCKXSSGTC-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.11
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-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966313
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376173
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669300

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111900371) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(C)c1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The InChIKey is ICBZRKCKXSSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-17-7-6-10-19(11-17)12-23-21(22-2)24-13-20-14-25-26(16-20)15-18-8-4-3-5-9-18/h3-11,14,16H,12-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).