5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one

C15H13BrN4O — CID 136677135

IUPAC5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESCCn1cc(-c2nc(-c3ccccc3)c(Br)c(=O)[nH]2)cn1
InChIInChI=1S/C15H13BrN4O/c1-2-20-9-11(8-17-20)14-18-13(12(16)15(21)19-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,18,19,21)
InChIKeyBJRJRBHRQOFNSU-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.08
Rot. Bonds3

About 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one

5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136677135) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID136677135
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESCCn1cc(-c2nc(-c3ccccc3)c(Br)c(=O)[nH]2)cn1
InChIInChI=1S/C15H13BrN4O/c1-2-20-9-11(8-17-20)14-18-13(12(16)15(21)19-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,18,19,21)
InChIKeyBJRJRBHRQOFNSU-UHFFFAOYSA-N
XLogP3.08
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one (CID 136677135) is 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one is CCn1cc(-c2nc(-c3ccccc3)c(Br)c(=O)[nH]2)cn1.
What is the InChIKey of 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is BJRJRBHRQOFNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-2-20-9-11(8-17-20)14-18-13(12(16)15(21)19-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,18,19,21).
What are the key properties of 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one?
5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 345.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethylpyrazol-4-yl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136677135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).