7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H13Cl2F2N5O2 — CID 1045168

About 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045168) has the molecular formula C22H13Cl2F2N5O2 and a molecular weight of 488.28 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1045168
• Molecular Formula: C22H13Cl2F2N5O2
• Molecular Weight: 488.28 g/mol
• Exact Mass: 487.04
• IUPAC Name: 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
• InChI: InChI=1S/C22H13Cl2F2N5O2/c23-14-10-13(5-6-17(14)30-7-1-2-8-30)27-21(32)16-12-20-28-15(18-4-3-9-33-18)11-19(22(24,25)26)31(20)29-16/h1-12H,(H,27,32)
• InChIKey: KCOQGBLKUBCLGS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.28
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045168) is 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1.

What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is KCOQGBLKUBCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N5O2/c23-14-10-13(5-6-17(14)30-7-1-2-8-30)27-21(32)16-12-20-28-15(18-4-3-9-33-18)11-19(22(24,25)26)31(20)29-16/h1-12H,(H,27,32).

What are the key properties of 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 488.28 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[chloro(difluoro)methyl]-N-(3-chloro-4-pyrrol-1-ylphenyl)-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).