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

C20H15Cl2N5O2S — CID 136605188

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

2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605188) has the molecular formula C20H15Cl2N5O2S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605188
• Molecular Formula: C20H15Cl2N5O2S
• Molecular Weight: 460.35 g/mol
• Exact Mass: 459.03
• IUPAC Name: 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cc(Cl)ccc2Cl)[nH]c(=O)c1C
• InChI: InChI=1S/C20H15Cl2N5O2S/c1-10-11(2)23-20(25-18(10)28)27-17(9-15(26-27)16-4-3-7-30-16)24-19(29)13-8-12(21)5-6-14(13)22/h3-9H,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: XYCXWQOBWKOEBL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.35
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605188) is 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cc(Cl)ccc2Cl)[nH]c(=O)c1C.

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

The InChIKey is XYCXWQOBWKOEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2S/c1-10-11(2)23-20(25-18(10)28)27-17(9-15(26-27)16-4-3-7-30-16)24-19(29)13-8-12(21)5-6-14(13)22/h3-9H,1-2H3,(H,24,29)(H,23,25,28).

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

2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 460.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).