[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium

C14H28N5O+ — CID 91215126

IUPAC[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium
SMILESCCn1c(N2CCC([N+](C)(C)C)C2)c(N)c(=O)n1CC
InChIInChI=1S/C14H28N5O/c1-6-17-13(12(15)14(20)18(17)7-2)16-9-8-11(10-16)19(3,4)5/h11H,6-10,15H2,1-5H3/q+1
InChIKeyQNKAREOCDPGIHF-UHFFFAOYSA-N
MW282.41 g/mol
LogP0.56
Rot. Bonds4

About [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium

[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium (PubChem CID 91215126) has the molecular formula C14H28N5O+ and a molecular weight of 282.41 g/mol. Its IUPAC name is [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium
PubChem CID91215126
Molecular FormulaC14H28N5O+
Molecular Weight282.41 g/mol
Exact Mass282.23
IUPAC Name[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium
SMILESCCn1c(N2CCC([N+](C)(C)C)C2)c(N)c(=O)n1CC
InChIInChI=1S/C14H28N5O/c1-6-17-13(12(15)14(20)18(17)7-2)16-9-8-11(10-16)19(3,4)5/h11H,6-10,15H2,1-5H3/q+1
InChIKeyQNKAREOCDPGIHF-UHFFFAOYSA-N
XLogP0.56
TPSA56.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1,2-diethyl-5-(3-hydroxypyrrolidin-1-yl)pyrazol-3-one
CID 23104222
4-amino-1,2-diethyl-5-pyrrolidin-1-ylpyrazol-3-one
CID 23104163
4-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-1,2-dimethylpyrazol-3-one
CID 129236566
4-amino-5-cyclopropyl-1-ethyl-2-(2-methylpropyl)pyrazol-3-one
CID 63353421
1-[1-(4-amino-1-ethyl-3-methylpyrazol-5-yl)pyrrolidin-3-yl]ethanol
CID 112624222
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
4-amino-2-cyclohexyl-1-ethyl-5-methylpyrazol-3-one
CID 61272532
[1-(4-amino-1-ethyl-3-methylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66012620
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
4-amino-5-cyclopropyl-1-methyl-2-propylpyrazol-3-one
CID 63353995
4-amino-5-tert-butyl-2-cyclopentyl-1-ethylpyrazol-3-one
CID 61272334
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium?
The IUPAC name of [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium (CID 91215126) is [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium.
What is the SMILES notation for [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium?
The canonical SMILES for [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium is CCn1c(N2CCC([N+](C)(C)C)C2)c(N)c(=O)n1CC.
What is the InChIKey of [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium?
The InChIKey is QNKAREOCDPGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N5O/c1-6-17-13(12(15)14(20)18(17)7-2)16-9-8-11(10-16)19(3,4)5/h11H,6-10,15H2,1-5H3/q+1.
What are the key properties of [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium?
[1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium has a molecular weight of 282.41 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-1,2-diethyl-5-oxopyrazol-3-yl)pyrrolidin-3-yl]-trimethylazanium is sourced from PubChem (CID 91215126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).