3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one

C12H15BrN4O — CID 55157767

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(-n2nc(C)c(Br)c2C)c1=O
InChIInChI=1S/C12H15BrN4O/c1-4-6-16-7-5-14-11(12(16)18)17-9(3)10(13)8(2)15-17/h5,7H,4,6H2,1-3H3
InChIKeyLEKLJUOMVROJMJ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.22
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one (PubChem CID 55157767) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one
PubChem CID55157767
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(-n2nc(C)c(Br)c2C)c1=O
InChIInChI=1S/C12H15BrN4O/c1-4-6-16-7-5-14-11(12(16)18)17-9(3)10(13)8(2)15-17/h5,7H,4,6H2,1-3H3
InChIKeyLEKLJUOMVROJMJ-UHFFFAOYSA-N
XLogP2.22
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one (CID 55157767) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one is CCCn1ccnc(-n2nc(C)c(Br)c2C)c1=O.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one?
The InChIKey is LEKLJUOMVROJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-4-6-16-7-5-14-11(12(16)18)17-9(3)10(13)8(2)15-17/h5,7H,4,6H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-propylpyrazin-2-one is sourced from PubChem (CID 55157767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).