2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium

C17H19N4O2+ — CID 149193978

IUPAC2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium
SMILESC[NH2+]CCn1cc(-c2cnc3ccc(OC(C)=O)cc3c2)cn1
InChIInChI=1S/C17H18N4O2/c1-12(22)23-16-3-4-17-13(8-16)7-14(9-19-17)15-10-20-21(11-15)6-5-18-2/h3-4,7-11,18H,5-6H2,1-2H3/p+1
InChIKeyXDJPZTIKYHGHOR-UHFFFAOYSA-O
MW311.37 g/mol
LogP1.22
Rot. Bonds5

About 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium

2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium (PubChem CID 149193978) has the molecular formula C17H19N4O2+ and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium.

Molecular Properties

Compound Name2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium
PubChem CID149193978
Molecular FormulaC17H19N4O2+
Molecular Weight311.37 g/mol
Exact Mass311.15
IUPAC Name2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium
SMILESC[NH2+]CCn1cc(-c2cnc3ccc(OC(C)=O)cc3c2)cn1
InChIInChI=1S/C17H18N4O2/c1-12(22)23-16-3-4-17-13(8-16)7-14(9-19-17)15-10-20-21(11-15)6-5-18-2/h3-4,7-11,18H,5-6H2,1-2H3/p+1
InChIKeyXDJPZTIKYHGHOR-UHFFFAOYSA-O
XLogP1.22
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium?
The IUPAC name of 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium (CID 149193978) is 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium.
What is the SMILES notation for 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium?
The canonical SMILES for 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium is C[NH2+]CCn1cc(-c2cnc3ccc(OC(C)=O)cc3c2)cn1.
What is the InChIKey of 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium?
The InChIKey is XDJPZTIKYHGHOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2/c1-12(22)23-16-3-4-17-13(8-16)7-14(9-19-17)15-10-20-21(11-15)6-5-18-2/h3-4,7-11,18H,5-6H2,1-2H3/p+1.
What are the key properties of 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium?
2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium has a molecular weight of 311.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium is sourced from PubChem (CID 149193978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).