7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H15ClF2N6OS — CID 2231058

About 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2231058) has the molecular formula C22H15ClF2N6OS and a molecular weight of 484.92 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 2231058
• Molecular Formula: C22H15ClF2N6OS
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.07
• IUPAC Name: 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)n(-c2ccccc2)n1
• InChI: InChI=1S/C22H15ClF2N6OS/c1-13-10-19(30(28-13)14-6-3-2-4-7-14)27-21(32)16-12-20-26-15(17-8-5-9-33-17)11-18(22(23,24)25)31(20)29-16/h2-12H,1H3,(H,27,32)
• InChIKey: MFEKKRNJCUFOLH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2231058) is 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)n(-c2ccccc2)n1.

What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is MFEKKRNJCUFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6OS/c1-13-10-19(30(28-13)14-6-3-2-4-7-14)27-21(32)16-12-20-26-15(17-8-5-9-33-17)11-18(22(23,24)25)31(20)29-16/h2-12H,1H3,(H,27,32).

What are the key properties of 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[chloro(difluoro)methyl]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2231058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).