2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one

C20H15BrN4O — CID 1069858

IUPAC2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)[nH]1
InChIInChI=1S/C20H15BrN4O/c1-13-11-19(26)25(24-13)20-22-17(14-5-3-2-4-6-14)12-18(23-20)15-7-9-16(21)10-8-15/h2-12,24H,1H3
InChIKeyOFORSEJEANFVLS-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.36
Rot. Bonds3

About 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one

2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 1069858) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one
PubChem CID1069858
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)[nH]1
InChIInChI=1S/C20H15BrN4O/c1-13-11-19(26)25(24-13)20-22-17(14-5-3-2-4-6-14)12-18(23-20)15-7-9-16(21)10-8-15/h2-12,24H,1H3
InChIKeyOFORSEJEANFVLS-UHFFFAOYSA-N
XLogP4.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one (CID 1069858) is 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)[nH]1.
What is the InChIKey of 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is OFORSEJEANFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-13-11-19(26)25(24-13)20-22-17(14-5-3-2-4-6-14)12-18(23-20)15-7-9-16(21)10-8-15/h2-12,24H,1H3.
What are the key properties of 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one?
2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 407.27 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-6-phenylpyrimidin-2-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 1069858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).