3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C22H34IN5 — CID 109405178

IUPAC3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H33N5.HI/c1-5-20-19(21(6-2)26(4)25-20)15-24-22(23-3)27-13-12-18(16-27)14-17-10-8-7-9-11-17;/h7-11,18H,5-6,12-16H2,1-4H3,(H,23,24);1H
InChIKeyMVESIGWJEYBPEY-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.80
Rot. Bonds6

About 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109405178) has the molecular formula C22H34IN5 and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109405178
Molecular FormulaC22H34IN5
Molecular Weight495.45 g/mol
Exact Mass495.19
IUPAC Name3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H33N5.HI/c1-5-20-19(21(6-2)26(4)25-20)15-24-22(23-3)27-13-12-18(16-27)14-17-10-8-7-9-11-17;/h7-11,18H,5-6,12-16H2,1-4H3,(H,23,24);1H
InChIKeyMVESIGWJEYBPEY-UHFFFAOYSA-N
XLogP3.80
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 109405881
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 109406204
3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725044
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
3-benzyl-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725310

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 109405178) is 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MVESIGWJEYBPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5.HI/c1-5-20-19(21(6-2)26(4)25-20)15-24-22(23-3)27-13-12-18(16-27)14-17-10-8-7-9-11-17;/h7-11,18H,5-6,12-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109405178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).