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

C23H30IN5S — CID 111741520

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCSCc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H29N5S.HI/c1-24-23(28-12-10-19(16-28)21-14-26-27(2)15-21)25-11-13-29-17-20-8-5-7-18-6-3-4-9-22(18)20;/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,24,25);1H
InChIKeyZXRDUUUJPAIGCU-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.49
Rot. Bonds6

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741520) has the molecular formula C23H30IN5S and a molecular weight of 535.50 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111741520
Molecular FormulaC23H30IN5S
Molecular Weight535.50 g/mol
Exact Mass535.13
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCSCc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H29N5S.HI/c1-24-23(28-12-10-19(16-28)21-14-26-27(2)15-21)25-11-13-29-17-20-8-5-7-18-6-3-4-9-22(18)20;/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,24,25);1H
InChIKeyZXRDUUUJPAIGCU-UHFFFAOYSA-N
XLogP4.49
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
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

N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-benzyl-3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111743034
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'-methyl-3-(1-methylpyrazol-4-yl)-N-(quinolin-8-ylmethyl)pyrrolidine-1-carboximidamide
CID 111740512
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740451
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-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743404

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111741520) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCSCc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZXRDUUUJPAIGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S.HI/c1-24-23(28-12-10-19(16-28)21-14-26-27(2)15-21)25-11-13-29-17-20-8-5-7-18-6-3-4-9-22(18)20;/h3-9,14-15,19H,10-13,16-17H2,1-2H3,(H,24,25);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).