6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

C23H20BrF3N4O3 — CID 164835533

About 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one

6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (PubChem CID 164835533) has the molecular formula C23H20BrF3N4O3 and a molecular weight of 537.34 g/mol. Its IUPAC name is 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
• PubChem CID: 164835533
• Molecular Formula: C23H20BrF3N4O3
• Molecular Weight: 537.34 g/mol
• Exact Mass: 536.07
• IUPAC Name: 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one
• SMILES: COc1cc(Cn2cnc3c(-c4cn(C)nc4C(F)(F)F)cc(CBr)cc3c2=O)cc(OC)c1
• InChI: InChI=1S/C23H20BrF3N4O3/c1-30-11-19(21(29-30)23(25,26)27)17-6-13(9-24)7-18-20(17)28-12-31(22(18)32)10-14-4-15(33-2)8-16(5-14)34-3/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: SJBVETOXMVTHLR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 71.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?

The IUPAC name of 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one (CID 164835533) is 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one.

What is the SMILES notation for 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?

The canonical SMILES for 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is COc1cc(Cn2cnc3c(-c4cn(C)nc4C(F)(F)F)cc(CBr)cc3c2=O)cc(OC)c1.

What is the InChIKey of 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?

The InChIKey is SJBVETOXMVTHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O3/c1-30-11-19(21(29-30)23(25,26)27)17-6-13(9-24)7-18-20(17)28-12-31(22(18)32)10-14-4-15(33-2)8-16(5-14)34-3/h4-8,11-12H,9-10H2,1-3H3.

What are the key properties of 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one?

6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one has a molecular weight of 537.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-3-[(3,5-dimethoxyphenyl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-one is sourced from PubChem (CID 164835533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).