2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C17H25IN6 — CID 111910000

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C17H24N6.HI/c1-18-17(19-12-16-8-10-20-22(16)2)21-14-9-11-23(13-14)15-6-4-3-5-7-15;/h3-8,10,14H,9,11-13H2,1-2H3,(H2,18,19,21);1H
InChIKeyZPRKMLDPRFMCSJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910000) has the molecular formula C17H25IN6 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910000
Molecular FormulaC17H25IN6
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C17H24N6.HI/c1-18-17(19-12-16-8-10-20-22(16)2)21-14-9-11-23(13-14)15-6-4-3-5-7-15;/h3-8,10,14H,9,11-13H2,1-2H3,(H2,18,19,21);1H
InChIKeyZPRKMLDPRFMCSJ-UHFFFAOYSA-N
XLogP1.98
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018628
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908950
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910982
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909667
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909754

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910000) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is ZPRKMLDPRFMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.HI/c1-18-17(19-12-16-8-10-20-22(16)2)21-14-9-11-23(13-14)15-6-4-3-5-7-15;/h3-8,10,14H,9,11-13H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).