3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide

C28H20BrN5O2S — CID 2864963

About 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide

3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide (PubChem CID 2864963) has the molecular formula C28H20BrN5O2S and a molecular weight of 570.47 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide
• PubChem CID: 2864963
• Molecular Formula: C28H20BrN5O2S
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.05
• IUPAC Name: 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide
• SMILES: N#CC(C(N)=O)C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
• InChI: InChI=1S/C28H20BrN5O2S/c29-20-13-11-18(12-14-20)23(21(15-30)26(31)35)24-25(19-9-5-2-6-10-19)33-34(27(24)36)28-32-22(16-37-28)17-7-3-1-4-8-17/h1-14,16,21,23,33H,(H2,31,35)
• InChIKey: SQDBBESZNHUOEK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 117.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide?

The IUPAC name of 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide (CID 2864963) is 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide?

The canonical SMILES for 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide is N#CC(C(N)=O)C(c1ccc(Br)cc1)c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.

What is the InChIKey of 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide?

The InChIKey is SQDBBESZNHUOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN5O2S/c29-20-13-11-18(12-14-20)23(21(15-30)26(31)35)24-25(19-9-5-2-6-10-19)33-34(27(24)36)28-32-22(16-37-28)17-7-3-1-4-8-17/h1-14,16,21,23,33H,(H2,31,35).

What are the key properties of 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide?

3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide has a molecular weight of 570.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide is sourced from PubChem (CID 2864963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).