2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one

C15H13BrN4O — CID 171982952

IUPAC2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cc(C)nc(-c3ccc(Br)cc3)n2)C(=O)C1
InChIInChI=1S/C15H13BrN4O/c1-9-7-13(20-14(21)8-10(2)19-20)18-15(17-9)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeyZLFHZRKLONKCQG-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.33
Rot. Bonds2

About 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one

2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 171982952) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one
PubChem CID171982952
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cc(C)nc(-c3ccc(Br)cc3)n2)C(=O)C1
InChIInChI=1S/C15H13BrN4O/c1-9-7-13(20-14(21)8-10(2)19-20)18-15(17-9)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
InChIKeyZLFHZRKLONKCQG-UHFFFAOYSA-N
XLogP3.33
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one (CID 171982952) is 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2cc(C)nc(-c3ccc(Br)cc3)n2)C(=O)C1.
What is the InChIKey of 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is ZLFHZRKLONKCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-9-7-13(20-14(21)8-10(2)19-20)18-15(17-9)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one?
2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 345.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 171982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).