1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde

C22H11BrClN3O3S — CID 127038436

About 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde (PubChem CID 127038436) has the molecular formula C22H11BrClN3O3S and a molecular weight of 512.77 g/mol. Its IUPAC name is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
• PubChem CID: 127038436
• Molecular Formula: C22H11BrClN3O3S
• Molecular Weight: 512.77 g/mol
• Exact Mass: 510.94
• IUPAC Name: 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
• SMILES: O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H11BrClN3O3S/c23-15-3-6-19-13(7-15)8-17(21(29)30-19)18-11-31-22(25-18)27-9-14(10-28)20(26-27)12-1-4-16(24)5-2-12/h1-11H
• InChIKey: GVDSGSNQGKTQDV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 77.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	6.00
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-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde?

The IUPAC name of 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde (CID 127038436) is 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde.

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

The canonical SMILES for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1.

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

The InChIKey is GVDSGSNQGKTQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrClN3O3S/c23-15-3-6-19-13(7-15)8-17(21(29)30-19)18-11-31-22(25-18)27-9-14(10-28)20(26-27)12-1-4-16(24)5-2-12/h1-11H.

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

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 512.77 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).