1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one

C16H18FN3O — CID 118355565

IUPAC1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one
SMILESNc1cc(C(CCC2CC2)n2ccncc2=O)ccc1F
InChIInChI=1S/C16H18FN3O/c17-13-5-4-12(9-14(13)18)15(6-3-11-1-2-11)20-8-7-19-10-16(20)21/h4-5,7-11,15H,1-3,6,18H2
InChIKeyGIDWOUMJCJUKAE-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.74
Rot. Bonds5

About 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one

1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one (PubChem CID 118355565) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one
PubChem CID118355565
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one
SMILESNc1cc(C(CCC2CC2)n2ccncc2=O)ccc1F
InChIInChI=1S/C16H18FN3O/c17-13-5-4-12(9-14(13)18)15(6-3-11-1-2-11)20-8-7-19-10-16(20)21/h4-5,7-11,15H,1-3,6,18H2
InChIKeyGIDWOUMJCJUKAE-UHFFFAOYSA-N
XLogP2.74
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one?
The IUPAC name of 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one (CID 118355565) is 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one.
What is the SMILES notation for 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one?
The canonical SMILES for 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one is Nc1cc(C(CCC2CC2)n2ccncc2=O)ccc1F.
What is the InChIKey of 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one?
The InChIKey is GIDWOUMJCJUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-13-5-4-12(9-14(13)18)15(6-3-11-1-2-11)20-8-7-19-10-16(20)21/h4-5,7-11,15H,1-3,6,18H2.
What are the key properties of 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one?
1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one has a molecular weight of 287.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-amino-4-fluorophenyl)-3-cyclopropylpropyl]pyrazin-2-one is sourced from PubChem (CID 118355565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).