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

C19H26ClN5O — CID 111995683

IUPACN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26ClN5O/c1-3-21-19(22-11-18(26)16-6-4-5-7-17(16)20)25-9-8-14(13-25)15-10-23-24(2)12-15/h4-7,10,12,14,18,26H,3,8-9,11,13H2,1-2H3,(H,21,22)
InChIKeyQUZSHLDWPYGWIN-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.56
Rot. Bonds5

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

N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111995683) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111995683
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC NameN'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26ClN5O/c1-3-21-19(22-11-18(26)16-6-4-5-7-17(16)20)25-9-8-14(13-25)15-10-23-24(2)12-15/h4-7,10,12,14,18,26H,3,8-9,11,13H2,1-2H3,(H,21,22)
InChIKeyQUZSHLDWPYGWIN-UHFFFAOYSA-N
XLogP2.56
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995515
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111979740
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(diethylamino)-N-ethylpyrrolidine-1-carboximidamide
CID 111990371
N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742044
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dihydropyrrol-1-yl)-N-ethylpyrrolidine-1-carboximidamide
CID 111996249
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111741274
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435173
N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743206
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143857
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111995992

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111995683) is N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1Cl)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is QUZSHLDWPYGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c1-3-21-19(22-11-18(26)16-6-4-5-7-17(16)20)25-9-8-14(13-25)15-10-23-24(2)12-15/h4-7,10,12,14,18,26H,3,8-9,11,13H2,1-2H3,(H,21,22).
What are the key properties of N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 375.90 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111995683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).