2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine

C22H27N5 — CID 110954308

IUPAC2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H27N5/c1-4-23-22(24-15-19-11-7-5-8-12-19)25-16-21-17(2)26-27(18(21)3)20-13-9-6-10-14-20/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25)
InChIKeySBHQLYZPVDTQOL-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.74
Rot. Bonds6

About 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine

2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine (PubChem CID 110954308) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
PubChem CID110954308
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H27N5/c1-4-23-22(24-15-19-11-7-5-8-12-19)25-16-21-17(2)26-27(18(21)3)20-13-9-6-10-14-20/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25)
InChIKeySBHQLYZPVDTQOL-UHFFFAOYSA-N
XLogP3.74
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.74
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183544
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850996
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938546
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191377
1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111177128
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900584
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477786
1-ethyl-2-[(3-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953192
1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110987029
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111213226
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494202

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine (CID 110954308) is 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine?
The InChIKey is SBHQLYZPVDTQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-4-23-22(24-15-19-11-7-5-8-12-19)25-16-21-17(2)26-27(18(21)3)20-13-9-6-10-14-20/h5-14H,4,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine?
2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine has a molecular weight of 361.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 110954308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).