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

C21H30ClN5 — CID 111743145

IUPACN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H30ClN5/c1-5-23-20(24-15-21(2,3)18-6-8-19(22)9-7-18)27-11-10-16(14-27)17-12-25-26(4)13-17/h6-9,12-13,16H,5,10-11,14-15H2,1-4H3,(H,23,24)
InChIKeyXKYAYSYMITUOIT-UHFFFAOYSA-N
MW387.96 g/mol
LogP3.81
Rot. Bonds5

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

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743145) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743145
Molecular FormulaC21H30ClN5
Molecular Weight387.96 g/mol
Exact Mass387.22
IUPAC NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H30ClN5/c1-5-23-20(24-15-21(2,3)18-6-8-19(22)9-7-18)27-11-10-16(14-27)17-12-25-26(4)13-17/h6-9,12-13,16H,5,10-11,14-15H2,1-4H3,(H,23,24)
InChIKeyXKYAYSYMITUOIT-UHFFFAOYSA-N
XLogP3.81
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 53.81
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'}

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Related Compounds

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743144
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N-[2-(4-chlorophenyl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742581
N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742872
N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156325
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741662
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743145) is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is XKYAYSYMITUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5/c1-5-23-20(24-15-21(2,3)18-6-8-19(22)9-7-18)27-11-10-16(14-27)17-12-25-26(4)13-17/h6-9,12-13,16H,5,10-11,14-15H2,1-4H3,(H,23,24).
What are the key properties of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 387.96 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).