N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H9Br2N5O3S — CID 19416648

About N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19416648) has the molecular formula C17H9Br2N5O3S and a molecular weight of 523.17 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19416648
• Molecular Formula: C17H9Br2N5O3S
• Molecular Weight: 523.17 g/mol
• Exact Mass: 520.88
• IUPAC Name: N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cnn2c(-c3cccs3)ccnc12
• InChI: InChI=1S/C17H9Br2N5O3S/c18-11-6-9(24(26)27)7-12(19)15(11)22-17(25)10-8-21-23-13(3-4-20-16(10)23)14-2-1-5-28-14/h1-8H,(H,22,25)
• InChIKey: IZNHBMPZJXWHAW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.17
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19416648) is N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cnn2c(-c3cccs3)ccnc12.

What is the InChIKey of N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IZNHBMPZJXWHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2N5O3S/c18-11-6-9(24(26)27)7-12(19)15(11)22-17(25)10-8-21-23-13(3-4-20-16(10)23)14-2-1-5-28-14/h1-8H,(H,22,25).

What are the key properties of N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.17 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibromo-4-nitrophenyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19416648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).