N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide

C20H13BrCl2N4OS — CID 2715964

About N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide

N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide (PubChem CID 2715964) has the molecular formula C20H13BrCl2N4OS and a molecular weight of 508.23 g/mol. Its IUPAC name is N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide
• PubChem CID: 2715964
• Molecular Formula: C20H13BrCl2N4OS
• Molecular Weight: 508.23 g/mol
• Exact Mass: 505.94
• IUPAC Name: N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide
• SMILES: O=C(CCl)Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C20H13BrCl2N4OS/c21-14-5-1-13(2-6-14)17-11-29-20(24-17)27-18(25-19(28)10-22)9-16(26-27)12-3-7-15(23)8-4-12/h1-9,11H,10H2,(H,25,28)
• InChIKey: QCECPTHAGGRDTM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.23
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide?

The IUPAC name of N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide (CID 2715964) is N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide.

What is the SMILES notation for N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide?

The canonical SMILES for N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide is O=C(CCl)Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide?

The InChIKey is QCECPTHAGGRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N4OS/c21-14-5-1-13(2-6-14)17-11-29-20(24-17)27-18(25-19(28)10-22)9-16(26-27)12-3-7-15(23)8-4-12/h1-9,11H,10H2,(H,25,28).

What are the key properties of N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide?

N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide has a molecular weight of 508.23 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide is sourced from PubChem (CID 2715964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).