1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

C23H13Br2N3O3S — CID 127037739

About 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde

1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 127037739) has the molecular formula C23H13Br2N3O3S and a molecular weight of 571.25 g/mol. Its IUPAC name is 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
• PubChem CID: 127037739
• Molecular Formula: C23H13Br2N3O3S
• Molecular Weight: 571.25 g/mol
• Exact Mass: 568.90
• IUPAC Name: 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
• SMILES: Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)cc(Br)c5oc4=O)cs3)cc2C=O)cc1
• InChI: InChI=1S/C23H13Br2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3
• InChIKey: UFXNTBVZGPQZIK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 77.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.25
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?

The IUPAC name of 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 127037739) is 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde.

What is the SMILES notation for 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?

The canonical SMILES for 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)cc(Br)c5oc4=O)cs3)cc2C=O)cc1.

What is the InChIKey of 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?

The InChIKey is UFXNTBVZGPQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2N3O3S/c1-12-2-4-13(5-3-12)20-15(10-29)9-28(27-20)23-26-19(11-32-23)17-7-14-6-16(24)8-18(25)21(14)31-22(17)30/h2-11H,1H3.

What are the key properties of 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde?

1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 571.25 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 127037739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).