N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C16H29N5O — CID 119156325

IUPACN-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(O)CC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C16H29N5O/c1-5-16(3,22)12-18-15(17-6-2)21-8-7-13(11-21)14-9-19-20(4)10-14/h9-10,13,22H,5-8,11-12H2,1-4H3,(H,17,18)
InChIKeyHPXYCMNIGGYPFC-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.34
Rot. Bonds5

About N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 119156325) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID119156325
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC NameN-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(O)CC)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C16H29N5O/c1-5-16(3,22)12-18-15(17-6-2)21-8-7-13(11-21)14-9-19-20(4)10-14/h9-10,13,22H,5-8,11-12H2,1-4H3,(H,17,18)
InChIKeyHPXYCMNIGGYPFC-UHFFFAOYSA-N
XLogP1.34
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.34
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'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741662
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742872
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743144
N-ethyl-N'-[(4-ethylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741158
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
N-ethyl-N'-[(4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740859

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 119156325) is N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)(O)CC)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is HPXYCMNIGGYPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-5-16(3,22)12-18-15(17-6-2)21-8-7-13(11-21)14-9-19-20(4)10-14/h9-10,13,22H,5-8,11-12H2,1-4H3,(H,17,18).
What are the key properties of N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 307.44 g/mol, XLogP of 1.34, 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-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119156325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).