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

C20H13Br2N5O3 — CID 19440379

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

N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19440379) has the molecular formula C20H13Br2N5O3 and a molecular weight of 531.16 g/mol. Its IUPAC name is N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19440379
• Molecular Formula: C20H13Br2N5O3
• Molecular Weight: 531.16 g/mol
• Exact Mass: 528.94
• IUPAC Name: N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-c2ccnc3c(C(=O)Nc4c(Br)cc([N+](=O)[O-])cc4Br)cnn23)cc1
• InChI: InChI=1S/C20H13Br2N5O3/c1-11-2-4-12(5-3-11)17-6-7-23-19-14(10-24-26(17)19)20(28)25-18-15(21)8-13(27(29)30)9-16(18)22/h2-10H,1H3,(H,25,28)
• InChIKey: YRFUDRXDBNMTNC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.16
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19440379) is N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2ccnc3c(C(=O)Nc4c(Br)cc([N+](=O)[O-])cc4Br)cnn23)cc1.

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

The InChIKey is YRFUDRXDBNMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N5O3/c1-11-2-4-12(5-3-11)17-6-7-23-19-14(10-24-26(17)19)20(28)25-18-15(21)8-13(27(29)30)9-16(18)22/h2-10H,1H3,(H,25,28).

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

N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 531.16 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibromo-4-nitrophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19440379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).