2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide

C17H26IN5 — CID 111036425

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C17H25N5.HI/c1-4-10-19-17(18)20-11-16-13(2)21-22(14(16)3)12-15-8-6-5-7-9-15;/h5-9H,4,10-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyMNVJVBMCYUTKNB-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.98
Rot. Bonds6

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

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111036425) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111036425
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C17H25N5.HI/c1-4-10-19-17(18)20-11-16-13(2)21-22(14(16)3)12-15-8-6-5-7-9-15;/h5-9H,4,10-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyMNVJVBMCYUTKNB-UHFFFAOYSA-N
XLogP2.98
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111033772
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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111036468
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
4-acetyl-N'-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963800
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-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187262
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111414967
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929238

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide (CID 111036425) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1c(C)nn(Cc2ccccc2)c1C.I.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is MNVJVBMCYUTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-4-10-19-17(18)20-11-16-13(2)21-22(14(16)3)12-15-8-6-5-7-9-15;/h5-9H,4,10-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.98, 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111036425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).