ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H20F2N6O4 — CID 19514355

About ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19514355) has the molecular formula C26H20F2N6O4 and a molecular weight of 518.48 g/mol. Its IUPAC name is ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19514355
• Molecular Formula: C26H20F2N6O4
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cc(-c5ccc(OC(F)F)cc5)n[nH]4)c3)ccnc12
• InChI: InChI=1S/C26H20F2N6O4/c1-2-37-25(36)19-14-30-34-22(10-11-29-23(19)34)16-4-3-5-17(12-16)31-24(35)21-13-20(32-33-21)15-6-8-18(9-7-15)38-26(27)28/h3-14,26H,2H2,1H3,(H,31,35)(H,32,33)
• InChIKey: ZRAFKOPLVLDKPX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19514355) is ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cc(-c5ccc(OC(F)F)cc5)n[nH]4)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is ZRAFKOPLVLDKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O4/c1-2-37-25(36)19-14-30-34-22(10-11-29-23(19)34)16-4-3-5-17(12-16)31-24(35)21-13-20(32-33-21)15-6-8-18(9-7-15)38-26(27)28/h3-14,26H,2H2,1H3,(H,31,35)(H,32,33).

What are the key properties of ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19514355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).