1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane

C18H20ClFN4O — CID 164594138

IUPAC1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane
SMILESCC(=O)c1ncn2cc(-c3c(Cl)ccc(N)c3F)ncc12.CCCC
InChIInChI=1S/C14H10ClFN4O.C4H10/c1-7(21)14-11-4-18-10(5-20(11)6-19-14)12-8(15)2-3-9(17)13(12)16;1-3-4-2/h2-6H,17H2,1H3;3-4H2,1-2H3
InChIKeyIEERKHVDCYACHD-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.78
Rot. Bonds3

About 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane

1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane (PubChem CID 164594138) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane.

Molecular Properties

Compound Name1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane
PubChem CID164594138
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC Name1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane
SMILESCC(=O)c1ncn2cc(-c3c(Cl)ccc(N)c3F)ncc12.CCCC
InChIInChI=1S/C14H10ClFN4O.C4H10/c1-7(21)14-11-4-18-10(5-20(11)6-19-14)12-8(15)2-3-9(17)13(12)16;1-3-4-2/h2-6H,17H2,1H3;3-4H2,1-2H3
InChIKeyIEERKHVDCYACHD-UHFFFAOYSA-N
XLogP4.78
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane?
The IUPAC name of 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane (CID 164594138) is 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane.
What is the SMILES notation for 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane?
The canonical SMILES for 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane is CC(=O)c1ncn2cc(-c3c(Cl)ccc(N)c3F)ncc12.CCCC.
What is the InChIKey of 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane?
The InChIKey is IEERKHVDCYACHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O.C4H10/c1-7(21)14-11-4-18-10(5-20(11)6-19-14)12-8(15)2-3-9(17)13(12)16;1-3-4-2/h2-6H,17H2,1H3;3-4H2,1-2H3.
What are the key properties of 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane?
1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane has a molecular weight of 362.84 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-amino-6-chloro-2-fluorophenyl)imidazo[1,5-a]pyrazin-1-yl]ethanone;butane is sourced from PubChem (CID 164594138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).