ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C30H23F3N4O4 — CID 24969220

About ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 24969220) has the molecular formula C30H23F3N4O4 and a molecular weight of 560.53 g/mol. Its IUPAC name is ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 24969220
• Molecular Formula: C30H23F3N4O4
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.17
• IUPAC Name: ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3ccc(OCc4ccccc4)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
• InChI: InChI=1S/C30H23F3N4O4/c1-2-40-29(39)23-17-35-37-25(13-14-34-27(23)37)20-11-12-26(41-18-19-7-4-3-5-8-19)24(16-20)36-28(38)21-9-6-10-22(15-21)30(31,32)33/h3-17H,2,18H2,1H3,(H,36,38)
• InChIKey: HYXFLEHYFSXFHF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 24969220) is ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3ccc(OCc4ccccc4)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.

What is the InChIKey of ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is HYXFLEHYFSXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4/c1-2-40-29(39)23-17-35-37-25(13-14-34-27(23)37)20-11-12-26(41-18-19-7-4-3-5-8-19)24(16-20)36-28(38)21-9-6-10-22(15-21)30(31,32)33/h3-17H,2,18H2,1H3,(H,36,38).

What are the key properties of ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 24969220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).