6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one

C24H16Br2N4O2 — CID 46854209

IUPAC6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one
SMILESCC1=NN(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C(=O)C1
InChIInChI=1S/C24H16Br2N4O2/c1-14-11-21(31)30(28-14)18-9-7-17(8-10-18)29-23(15-5-3-2-4-6-15)27-22-19(24(29)32)12-16(25)13-20(22)26/h2-10,12-13H,11H2,1H3
InChIKeyWDXPXCNLGDABKZ-UHFFFAOYSA-N
MW552.23 g/mol
LogP5.69
Rot. Bonds3

About 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one

6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one (PubChem CID 46854209) has the molecular formula C24H16Br2N4O2 and a molecular weight of 552.23 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one
PubChem CID46854209
Molecular FormulaC24H16Br2N4O2
Molecular Weight552.23 g/mol
Exact Mass549.96
IUPAC Name6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one
SMILESCC1=NN(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C(=O)C1
InChIInChI=1S/C24H16Br2N4O2/c1-14-11-21(31)30(28-14)18-9-7-17(8-10-18)29-23(15-5-3-2-4-6-15)27-22-19(24(29)32)12-16(25)13-20(22)26/h2-10,12-13H,11H2,1H3
InChIKeyWDXPXCNLGDABKZ-UHFFFAOYSA-N
XLogP5.69
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.23
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one (CID 46854209) is 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one is CC1=NN(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C(=O)C1.
What is the InChIKey of 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one?
The InChIKey is WDXPXCNLGDABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2N4O2/c1-14-11-21(31)30(28-14)18-9-7-17(8-10-18)29-23(15-5-3-2-4-6-15)27-22-19(24(29)32)12-16(25)13-20(22)26/h2-10,12-13H,11H2,1H3.
What are the key properties of 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one?
6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one has a molecular weight of 552.23 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one is sourced from PubChem (CID 46854209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).