N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C18H25ClIN5 — CID 111740463

IUPACN-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(21-9-7-14-5-3-4-6-17(14)19)24-10-8-15(13-24)16-11-22-23(2)12-16;/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyBDKUCNNBMPFRPL-UHFFFAOYSA-N
MW473.79 g/mol
LogP3.30
Rot. Bonds4

About N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740463) has the molecular formula C18H25ClIN5 and a molecular weight of 473.79 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740463
Molecular FormulaC18H25ClIN5
Molecular Weight473.79 g/mol
Exact Mass473.08
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(21-9-7-14-5-3-4-6-17(14)19)24-10-8-15(13-24)16-11-22-23(2)12-16;/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyBDKUCNNBMPFRPL-UHFFFAOYSA-N
XLogP3.30
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 53.30
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-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
2-chloro-N-[2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 111741451
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742692
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741937
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741520
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111742229

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740463) is N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccccc1Cl)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BDKUCNNBMPFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5.HI/c1-20-18(21-9-7-14-5-3-4-6-17(14)19)24-10-8-15(13-24)16-11-22-23(2)12-16;/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).