N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide

C27H23N5O3S — CID 136605573

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide (PubChem CID 136605573) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide
• PubChem CID: 136605573
• Molecular Formula: C27H23N5O3S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.15
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1
• InChI: InChI=1S/C27H23N5O3S/c1-17-21(14-18-8-4-3-5-9-18)26(34)30-27(28-17)32-24(16-22(31-32)23-12-7-13-36-23)29-25(33)19-10-6-11-20(15-19)35-2/h3-13,15-16H,14H2,1-2H3,(H,29,33)(H,28,30,34)
• InChIKey: DWEOPOUXPOOMTH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide?

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide (CID 136605573) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide.

What is the SMILES notation for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide?

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1.

What is the InChIKey of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide?

The InChIKey is DWEOPOUXPOOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-17-21(14-18-8-4-3-5-9-18)26(34)30-27(28-17)32-24(16-22(31-32)23-12-7-13-36-23)29-25(33)19-10-6-11-20(15-19)35-2/h3-13,15-16H,14H2,1-2H3,(H,29,33)(H,28,30,34).

What are the key properties of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide?

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide has a molecular weight of 497.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide is sourced from PubChem (CID 136605573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).