N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C23H21N5O3S — CID 135413660

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135413660) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135413660
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C23H21N5O3S/c1-15-21(22(31)28(27(15)2)17-11-7-4-8-12-17)25-20(30)14-32-23-24-18(13-19(29)26-23)16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,25,30)(H,24,26,29)
• InChIKey: YYIFHHFGTKGDFG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 101.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135413660) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is YYIFHHFGTKGDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15-21(22(31)28(27(15)2)17-11-7-4-8-12-17)25-20(30)14-32-23-24-18(13-19(29)26-23)16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,25,30)(H,24,26,29).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135413660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).