6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one

C12H9BrN4O — CID 135782169

IUPAC6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
SMILESCc1ccn(-c2nc3ccc(Br)cc3c(=O)[nH]2)n1
InChIInChI=1S/C12H9BrN4O/c1-7-4-5-17(16-7)12-14-10-3-2-8(13)6-9(10)11(18)15-12/h2-6H,1H3,(H,14,15,18)
InChIKeyMDERKFGFPFLMDI-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.18
Rot. Bonds1

About 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one

6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one (PubChem CID 135782169) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
PubChem CID135782169
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
SMILESCc1ccn(-c2nc3ccc(Br)cc3c(=O)[nH]2)n1
InChIInChI=1S/C12H9BrN4O/c1-7-4-5-17(16-7)12-14-10-3-2-8(13)6-9(10)11(18)15-12/h2-6H,1H3,(H,14,15,18)
InChIKeyMDERKFGFPFLMDI-UHFFFAOYSA-N
XLogP2.18
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one (CID 135782169) is 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one is Cc1ccn(-c2nc3ccc(Br)cc3c(=O)[nH]2)n1.
What is the InChIKey of 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one?
The InChIKey is MDERKFGFPFLMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-7-4-5-17(16-7)12-14-10-3-2-8(13)6-9(10)11(18)15-12/h2-6H,1H3,(H,14,15,18).
What are the key properties of 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one?
6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one has a molecular weight of 305.14 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135782169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).