1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H26ClIN6 — CID 109463105

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H25ClN6.HI/c1-20-18(21-8-3-10-25-11-4-9-22-25)23-16-7-12-24(14-16)17-6-2-5-15(19)13-17;/h2,4-6,9,11,13,16H,3,7-8,10,12,14H2,1H3,(H2,20,21,23);1H
InChIKeyAEKJBUGWKZKBCW-UHFFFAOYSA-N
MW488.81 g/mol
LogP2.99
Rot. Bonds6

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 109463105) has the molecular formula C18H26ClIN6 and a molecular weight of 488.81 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID109463105
Molecular FormulaC18H26ClIN6
Molecular Weight488.81 g/mol
Exact Mass488.10
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H25ClN6.HI/c1-20-18(21-8-3-10-25-11-4-9-22-25)23-16-7-12-24(14-16)17-6-2-5-15(19)13-17;/h2,4-6,9,11,13,16H,3,7-8,10,12,14H2,1H3,(H2,20,21,23);1H
InChIKeyAEKJBUGWKZKBCW-UHFFFAOYSA-N
XLogP2.99
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109463710
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917570
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 109462592
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109462859
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 109462811
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 109463105) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is AEKJBUGWKZKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6.HI/c1-20-18(21-8-3-10-25-11-4-9-22-25)23-16-7-12-24(14-16)17-6-2-5-15(19)13-17;/h2,4-6,9,11,13,16H,3,7-8,10,12,14H2,1H3,(H2,20,21,23);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 488.81 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109463105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).