3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide

C23H17Br2N5O2S — CID 2864328

About 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide

3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide (PubChem CID 2864328) has the molecular formula C23H17Br2N5O2S and a molecular weight of 587.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide
• PubChem CID: 2864328
• Molecular Formula: C23H17Br2N5O2S
• Molecular Weight: 587.30 g/mol
• Exact Mass: 584.95
• IUPAC Name: 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide
• SMILES: Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C(N)=O
• InChI: InChI=1S/C23H17Br2N5O2S/c1-12-19(20(17(10-26)21(27)31)14-4-8-16(25)9-5-14)22(32)30(29-12)23-28-18(11-33-23)13-2-6-15(24)7-3-13/h2-9,11,17,20,29H,1H3,(H2,27,31)
• InChIKey: YLVPSOHUAGOIFE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 117.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.30
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide (CID 2864328) is 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide.

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

The canonical SMILES for 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide is Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C(N)=O.

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

The InChIKey is YLVPSOHUAGOIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N5O2S/c1-12-19(20(17(10-26)21(27)31)14-4-8-16(25)9-5-14)22(32)30(29-12)23-28-18(11-33-23)13-2-6-15(24)7-3-13/h2-9,11,17,20,29H,1H3,(H2,27,31).

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

3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide has a molecular weight of 587.30 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide is sourced from PubChem (CID 2864328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).