3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide

C20H25N5O2S — CID 136605690

About 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide

3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide (PubChem CID 136605690) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
• PubChem CID: 136605690
• Molecular Formula: C20H25N5O2S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.17
• IUPAC Name: 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
• SMILES: CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CC(C)(C)C)n1
• InChI: InChI=1S/C20H25N5O2S/c1-12(2)13-10-17(26)23-19(21-13)25-16(22-18(27)11-20(3,4)5)9-14(24-25)15-7-6-8-28-15/h6-10,12H,11H2,1-5H3,(H,22,27)(H,21,23,26)
• InChIKey: IWERXRDSJYFNKK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide (CID 136605690) is 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)CC(C)(C)C)n1.

What is the InChIKey of 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?

The InChIKey is IWERXRDSJYFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12(2)13-10-17(26)23-19(21-13)25-16(22-18(27)11-20(3,4)5)9-14(24-25)15-7-6-8-28-15/h6-10,12H,11H2,1-5H3,(H,22,27)(H,21,23,26).

What are the key properties of 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide?

3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide has a molecular weight of 399.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide is sourced from PubChem (CID 136605690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).