N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H24ClF2N7O3 — CID 118522409

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522409) has the molecular formula C25H24ClF2N7O3 and a molecular weight of 543.96 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522409
• Molecular Formula: C25H24ClF2N7O3
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C/C=C/CN2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C25H24ClF2N7O3/c26-17-4-5-21(38-25(27)28)18(14-17)22-20(31-24(36)19-15-30-35-9-3-6-29-23(19)35)16-34(32-22)8-2-1-7-33-10-12-37-13-11-33/h1-6,9,14-16,25H,7-8,10-13H2,(H,31,36)/b2-1+
• InChIKey: SFIKWSRDCRUDGA-OWOJBTEDSA-N
• XLogP: 3.99
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522409) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C/C=C/CN2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SFIKWSRDCRUDGA-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H24ClF2N7O3/c26-17-4-5-21(38-25(27)28)18(14-17)22-20(31-24(36)19-15-30-35-9-3-6-29-23(19)35)16-34(32-22)8-2-1-7-33-10-12-37-13-11-33/h1-6,9,14-16,25H,7-8,10-13H2,(H,31,36)/b2-1+.

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 543.96 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 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-[(E)-4-morpholin-4-ylbut-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).