N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

C25H17N5O4S — CID 135912497

About N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135912497) has the molecular formula C25H17N5O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 135912497
• Molecular Formula: C25H17N5O4S
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H17N5O4S/c31-23-13-17(15-5-2-1-3-6-15)26-25(28-23)30-22(12-18(29-30)21-7-4-10-35-21)27-24(32)16-8-9-19-20(11-16)34-14-33-19/h1-13H,14H2,(H,27,32)(H,26,28,31)
• InChIKey: RRQVZBVTBXRDDG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 135912497) is N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc2c(c1)OCO2.

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

The InChIKey is RRQVZBVTBXRDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O4S/c31-23-13-17(15-5-2-1-3-6-15)26-25(28-23)30-22(12-18(29-30)21-7-4-10-35-21)27-24(32)16-8-9-19-20(11-16)34-14-33-19/h1-13H,14H2,(H,27,32)(H,26,28,31).

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

N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135912497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).