1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one

C12H10ClN3O — CID 158864348

IUPAC1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one
SMILESO=C(CCl)Cc1ccc(-c2cnccn2)cn1
InChIInChI=1S/C12H10ClN3O/c13-6-11(17)5-10-2-1-9(7-16-10)12-8-14-3-4-15-12/h1-4,7-8H,5-6H2
InChIKeyJBASLOWQBUBKQN-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.89
Rot. Bonds4

About 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one

1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one (PubChem CID 158864348) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one
PubChem CID158864348
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one
SMILESO=C(CCl)Cc1ccc(-c2cnccn2)cn1
InChIInChI=1S/C12H10ClN3O/c13-6-11(17)5-10-2-1-9(7-16-10)12-8-14-3-4-15-12/h1-4,7-8H,5-6H2
InChIKeyJBASLOWQBUBKQN-UHFFFAOYSA-N
XLogP1.89
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one (CID 158864348) is 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one is O=C(CCl)Cc1ccc(-c2cnccn2)cn1.
What is the InChIKey of 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one?
The InChIKey is JBASLOWQBUBKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-6-11(17)5-10-2-1-9(7-16-10)12-8-14-3-4-15-12/h1-4,7-8H,5-6H2.
What are the key properties of 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one?
1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one has a molecular weight of 247.69 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 158864348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).