[3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid

C22H22N8O4S — CID 122638604

About [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid

[3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 122638604) has the molecular formula C22H22N8O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 122638604
• Molecular Formula: C22H22N8O4S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.15
• IUPAC Name: [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)C(NC(=O)O)C(=O)n1cc(-c2nc(C(=O)Nc3cn(C)nc3-c3ccccn3)cs2)cn1
• InChI: InChI=1S/C22H22N8O4S/c1-12(2)17(27-22(33)34)21(32)30-9-13(8-24-30)20-26-16(11-35-20)19(31)25-15-10-29(3)28-18(15)14-6-4-5-7-23-14/h4-12,17,27H,1-3H3,(H,25,31)(H,33,34)
• InChIKey: WPWHIZBGGVKOSQ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 156.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 122638604) is [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)n1cc(-c2nc(C(=O)Nc3cn(C)nc3-c3ccccn3)cs2)cn1.

What is the InChIKey of [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is WPWHIZBGGVKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4S/c1-12(2)17(27-22(33)34)21(32)30-9-13(8-24-30)20-26-16(11-35-20)19(31)25-15-10-29(3)28-18(15)14-6-4-5-7-23-14/h4-12,17,27H,1-3H3,(H,25,31)(H,33,34).

What are the key properties of [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid?

[3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 494.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 122638604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).