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

C24H17N5O3S2 — CID 19416709

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

N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19416709) has the molecular formula C24H17N5O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19416709
• Molecular Formula: C24H17N5O3S2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.08
• IUPAC Name: N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(Sc2cc(NC(=O)c3cnn4c(-c5cccs5)ccnc34)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H17N5O3S2/c1-15-4-6-18(7-5-15)34-19-12-16(11-17(13-19)29(31)32)27-24(30)20-14-26-28-21(8-9-25-23(20)28)22-3-2-10-33-22/h2-14H,1H3,(H,27,30)
• InChIKey: WGXWYVGGLYAREG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19416709) is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3cnn4c(-c5cccs5)ccnc34)cc([N+](=O)[O-])c2)cc1.

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

The InChIKey is WGXWYVGGLYAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S2/c1-15-4-6-18(7-5-15)34-19-12-16(11-17(13-19)29(31)32)27-24(30)20-14-26-28-21(8-9-25-23(20)28)22-3-2-10-33-22/h2-14H,1H3,(H,27,30).

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

N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19416709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).