N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C17H23ClN6 — CID 111743141

IUPACN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H23ClN6/c1-3-19-17(21-9-13-4-5-16(18)20-8-13)24-7-6-14(12-24)15-10-22-23(2)11-15/h4-5,8,10-11,14H,3,6-7,9,12H2,1-2H3,(H,19,21)
InChIKeyLFMSUGDZKRABPG-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.42
Rot. Bonds4

About N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743141) has the molecular formula C17H23ClN6 and a molecular weight of 346.87 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743141
Molecular FormulaC17H23ClN6
Molecular Weight346.87 g/mol
Exact Mass346.17
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H23ClN6/c1-3-19-17(21-9-13-4-5-16(18)20-8-13)24-7-6-14(12-24)15-10-22-23(2)11-15/h4-5,8,10-11,14H,3,6-7,9,12H2,1-2H3,(H,19,21)
InChIKeyLFMSUGDZKRABPG-UHFFFAOYSA-N
XLogP2.42
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742907
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111742161
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740867
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741319
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741710
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111742543

Frequently Asked Questions

What is the IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743141) is N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is LFMSUGDZKRABPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6/c1-3-19-17(21-9-13-4-5-16(18)20-8-13)24-7-6-14(12-24)15-10-22-23(2)11-15/h4-5,8,10-11,14H,3,6-7,9,12H2,1-2H3,(H,19,21).
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 346.87 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).