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

C20H28ClN5 — CID 111742833

IUPACN'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H28ClN5/c1-3-22-20(23-11-4-5-16-6-8-19(21)9-7-16)26-12-10-17(15-26)18-13-24-25(2)14-18/h6-9,13-14,17H,3-5,10-12,15H2,1-2H3,(H,22,23)
InChIKeyILEVLFFTTUFZAJ-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.46
Rot. Bonds6

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

N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742833) has the molecular formula C20H28ClN5 and a molecular weight of 373.93 g/mol. Its IUPAC name is N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742833
Molecular FormulaC20H28ClN5
Molecular Weight373.93 g/mol
Exact Mass373.20
IUPAC NameN'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H28ClN5/c1-3-22-20(23-11-4-5-16-6-8-19(21)9-7-16)26-12-10-17(15-26)18-13-24-25(2)14-18/h6-9,13-14,17H,3-5,10-12,15H2,1-2H3,(H,22,23)
InChIKeyILEVLFFTTUFZAJ-UHFFFAOYSA-N
XLogP3.46
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723326
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743144
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743488
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742833) is N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1ccc(Cl)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is ILEVLFFTTUFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5/c1-3-22-20(23-11-4-5-16-6-8-19(21)9-7-16)26-12-10-17(15-26)18-13-24-25(2)14-18/h6-9,13-14,17H,3-5,10-12,15H2,1-2H3,(H,22,23).
What are the key properties of N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 373.93 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).