1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

C21H27IN6 — CID 110950477

IUPAC1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-16-12-17(2)27(25-16)20-11-10-19(13-23-20)14-24-21(22-3)26(4)15-18-8-6-5-7-9-18;/h5-13H,14-15H2,1-4H3,(H,22,24);1H
InChIKeyULSKOUCKVUXYMQ-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.71
Rot. Bonds5

About 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110950477) has the molecular formula C21H27IN6 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110950477
Molecular FormulaC21H27IN6
Molecular Weight490.39 g/mol
Exact Mass490.13
IUPAC Name1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-16-12-17(2)27(25-16)20-11-10-19(13-23-20)14-24-21(22-3)26(4)15-18-8-6-5-7-9-18;/h5-13H,14-15H2,1-4H3,(H,22,24);1H
InChIKeyULSKOUCKVUXYMQ-UHFFFAOYSA-N
XLogP3.71
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine
CID 110950478
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004754
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722779
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250244
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979961
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373213
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307708
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853295
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111289698
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220222
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 110950477) is 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(-n2nc(C)cc2C)nc1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ULSKOUCKVUXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.HI/c1-16-12-17(2)27(25-16)20-11-10-19(13-23-20)14-24-21(22-3)26(4)15-18-8-6-5-7-9-18;/h5-13H,14-15H2,1-4H3,(H,22,24);1H.
What are the key properties of 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110950477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).