2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride

C8H17ClN4O — CID 22392199

IUPAC2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCn1[nH]cc(N)c1=O.[Cl-]
InChIInChI=1S/C8H16N4O.ClH/c1-12(2,3)5-4-11-8(13)7(9)6-10-11;/h6H,4-5,9H2,1-3H3;1H
InChIKeyPCHJFHKWTVLGTF-UHFFFAOYSA-N
MW220.70 g/mol
LogP-3.53
Rot. Bonds3

About 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride

2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride (PubChem CID 22392199) has the molecular formula C8H17ClN4O and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride
PubChem CID22392199
Molecular FormulaC8H17ClN4O
Molecular Weight220.70 g/mol
Exact Mass220.11
IUPAC Name2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCn1[nH]cc(N)c1=O.[Cl-]
InChIInChI=1S/C8H16N4O.ClH/c1-12(2,3)5-4-11-8(13)7(9)6-10-11;/h6H,4-5,9H2,1-3H3;1H
InChIKeyPCHJFHKWTVLGTF-UHFFFAOYSA-N
XLogP-3.53
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-3.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride?
The IUPAC name of 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride (CID 22392199) is 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride?
The canonical SMILES for 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride is C[N+](C)(C)CCn1[nH]cc(N)c1=O.[Cl-].
What is the InChIKey of 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride?
The InChIKey is PCHJFHKWTVLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O.ClH/c1-12(2,3)5-4-11-8(13)7(9)6-10-11;/h6H,4-5,9H2,1-3H3;1H.
What are the key properties of 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride?
2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride has a molecular weight of 220.70 g/mol, XLogP of -3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-oxo-1H-pyrazol-2-yl)ethyl-trimethylazanium chloride is sourced from PubChem (CID 22392199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).