N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H22ClF2N7O3 — CID 118522444

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522444) has the molecular formula C26H22ClF2N7O3 and a molecular weight of 553.96 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522444
• Molecular Formula: C26H22ClF2N7O3
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CCNCc2ccccc2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C26H22ClF2N7O3/c27-17-6-7-22(39-26(28)29)18(12-17)23-20(33-25(38)19-14-32-36-10-3-8-31-24(19)36)15-35(34-23)11-9-30-13-16-4-1-2-5-21(16)37/h1-8,10,12,14-15,26,30,37H,9,11,13H2,(H,33,38)
• InChIKey: GRHFKAFMAPUMNY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522444) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CCNCc2ccccc2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GRHFKAFMAPUMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O3/c27-17-6-7-22(39-26(28)29)18(12-17)23-20(33-25(38)19-14-32-36-10-3-8-31-24(19)36)15-35(34-23)11-9-30-13-16-4-1-2-5-21(16)37/h1-8,10,12,14-15,26,30,37H,9,11,13H2,(H,33,38).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 553.96 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).