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

C26H27ClF2N8O2 — CID 118522564

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522564) has the molecular formula C26H27ClF2N8O2 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522564
• Molecular Formula: C26H27ClF2N8O2
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C/C=C/Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C26H27ClF2N8O2/c1-34-11-13-35(14-12-34)8-2-3-9-36-17-21(32-25(38)20-16-31-37-10-4-7-30-24(20)37)23(33-36)19-15-18(27)5-6-22(19)39-26(28)29/h2-7,10,15-17,26H,8-9,11-14H2,1H3,(H,32,38)/b3-2+
• InChIKey: WAQBJOIYUMPMFA-NSCUHMNNSA-N
• XLogP: 3.90
• TPSA: 92.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	3.90
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-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522564) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C/C=C/Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is WAQBJOIYUMPMFA-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H27ClF2N8O2/c1-34-11-13-35(14-12-34)8-2-3-9-36-17-21(32-25(38)20-16-31-37-10-4-7-30-24(20)37)23(33-36)19-15-18(27)5-6-22(19)39-26(28)29/h2-7,10,15-17,26H,8-9,11-14H2,1H3,(H,32,38)/b3-2+.

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(E)-4-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 3.90, 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-(4-methylpiperazin-1-yl)but-2-enyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).