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

C19H26FN5O — CID 111995515

IUPACN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26FN5O/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)
InChIKeyFGSREYSBFYQENY-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.05
Rot. Bonds5

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

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111995515) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111995515
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26FN5O/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)
InChIKeyFGSREYSBFYQENY-UHFFFAOYSA-N
XLogP2.05
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.05
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'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995683
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742044
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
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'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111741274
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300743
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743510
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742107
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111995515) is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1F)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is FGSREYSBFYQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/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-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 359.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111995515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).