1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C21H31IN6 — CID 111918546

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(25-18-11-14-26(16-18)19-5-2-3-6-19)23-15-17-7-9-20(10-8-17)27-13-4-12-24-27;/h4,7-10,12-13,18-19H,2-3,5-6,11,14-16H2,1H3,(H2,22,23,25);1H
InChIKeyFJMJVIUEDQJYPB-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.17
Rot. Bonds5

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111918546) has the molecular formula C21H31IN6 and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111918546
Molecular FormulaC21H31IN6
Molecular Weight494.43 g/mol
Exact Mass494.17
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H30N6.HI/c1-22-21(25-18-11-14-26(16-18)19-5-2-3-6-19)23-15-17-7-9-20(10-8-17)27-13-4-12-24-27;/h4,7-10,12-13,18-19H,2-3,5-6,11,14-16H2,1H3,(H2,22,23,25);1H
InChIKeyFJMJVIUEDQJYPB-UHFFFAOYSA-N
XLogP3.17
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.17
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

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119150712
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119150641
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111919381
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111920144
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111918546) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(-n2cccn2)cc1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FJMJVIUEDQJYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.HI/c1-22-21(25-18-11-14-26(16-18)19-5-2-3-6-19)23-15-17-7-9-20(10-8-17)27-13-4-12-24-27;/h4,7-10,12-13,18-19H,2-3,5-6,11,14-16H2,1H3,(H2,22,23,25);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111918546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).