8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one

C13H11BrN4O — CID 169212501

IUPAC8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(-c3ccn[nH]3)n(C)c(=O)c2c1
InChIInChI=1S/C13H11BrN4O/c1-7-5-8-11(9(14)6-7)16-12(18(2)13(8)19)10-3-4-15-17-10/h3-6H,1-2H3,(H,15,17)
InChIKeyRZHDJRJMCNQEJL-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.39
Rot. Bonds1

About 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one

8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 169212501) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID169212501
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(-c3ccn[nH]3)n(C)c(=O)c2c1
InChIInChI=1S/C13H11BrN4O/c1-7-5-8-11(9(14)6-7)16-12(18(2)13(8)19)10-3-4-15-17-10/h3-6H,1-2H3,(H,15,17)
InChIKeyRZHDJRJMCNQEJL-UHFFFAOYSA-N
XLogP2.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one (CID 169212501) is 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one is Cc1cc(Br)c2nc(-c3ccn[nH]3)n(C)c(=O)c2c1.
What is the InChIKey of 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is RZHDJRJMCNQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-7-5-8-11(9(14)6-7)16-12(18(2)13(8)19)10-3-4-15-17-10/h3-6H,1-2H3,(H,15,17).
What are the key properties of 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one?
8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 319.16 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 169212501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).