ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H21FN4O4 — CID 77197170

About ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 77197170) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 77197170
• Molecular Formula: C21H21FN4O4
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.15
• IUPAC Name: ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CC(OC(C)=O)CC3c3cccc(F)c3)nc12
• InChI: InChI=1S/C21H21FN4O4/c1-3-29-21(28)17-11-23-26-8-7-19(24-20(17)26)25-12-16(30-13(2)27)10-18(25)14-5-4-6-15(22)9-14/h4-9,11,16,18H,3,10,12H2,1-2H3
• InChIKey: KCCPFPASBJCFQE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 77197170) is ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC(OC(C)=O)CC3c3cccc(F)c3)nc12.

What is the InChIKey of ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is KCCPFPASBJCFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-3-29-21(28)17-11-23-26-8-7-19(24-20(17)26)25-12-16(30-13(2)27)10-18(25)14-5-4-6-15(22)9-14/h4-9,11,16,18H,3,10,12H2,1-2H3.

What are the key properties of ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 77197170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).