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

C20H23N5 — CID 110914092

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
SMILESCc1nn(Cc2ccccc2)c(C)c1C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C20H23N5/c1-15-19(13-22-20(21)23-18-11-7-4-8-12-18)16(2)25(24-15)14-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyNONDUYFDQSOUBM-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.48
Rot. Bonds5

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

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine (PubChem CID 110914092) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
PubChem CID110914092
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
SMILESCc1nn(Cc2ccccc2)c(C)c1C/N=C(\N)Nc1ccccc1
InChIInChI=1S/C20H23N5/c1-15-19(13-22-20(21)23-18-11-7-4-8-12-18)16(2)25(24-15)14-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,21,22,23)
InChIKeyNONDUYFDQSOUBM-UHFFFAOYSA-N
XLogP3.48
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.48
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-(3-ethylphenyl)guanidine
CID 111036450
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
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
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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111036468
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466
2-benzyl-1-phenylguanidine
CID 12910062
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963800
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine (CID 110914092) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine is Cc1nn(Cc2ccccc2)c(C)c1C/N=C(\N)Nc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine?
The InChIKey is NONDUYFDQSOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-15-19(13-22-20(21)23-18-11-7-4-8-12-18)16(2)25(24-15)14-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine has a molecular weight of 333.44 g/mol, XLogP of 3.48, 5 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-phenylguanidine is sourced from PubChem (CID 110914092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).