2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine

C22H27N5 — CID 111036450

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)c1
InChIInChI=1S/C22H27N5/c1-4-18-11-8-12-20(13-18)25-22(23)24-14-21-16(2)26-27(17(21)3)15-19-9-6-5-7-10-19/h5-13H,4,14-15H2,1-3H3,(H3,23,24,25)
InChIKeyGKWXVYXDMWMRBQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.04
Rot. Bonds6

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111036450) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
PubChem CID111036450
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)c1
InChIInChI=1S/C22H27N5/c1-4-18-11-8-12-20(13-18)25-22(23)24-14-21-16(2)26-27(17(21)3)15-19-9-6-5-7-10-19/h5-13H,4,14-15H2,1-3H3,(H3,23,24,25)
InChIKeyGKWXVYXDMWMRBQ-UHFFFAOYSA-N
XLogP4.04
TPSA68.23 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 ≤ 54.04
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

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111033801
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111036472
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111036425
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111036468
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine (CID 111036450) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/Cc2c(C)nn(Cc3ccccc3)c2C)c1.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is GKWXVYXDMWMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-4-18-11-8-12-20(13-18)25-22(23)24-14-21-16(2)26-27(17(21)3)15-19-9-6-5-7-10-19/h5-13H,4,14-15H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 361.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111036450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).