ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate

C22H26F3N5O4 — CID 136853229

About ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 136853229) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 136853229
• Molecular Formula: C22H26F3N5O4
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.19
• IUPAC Name: ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1
• InChI: InChI=1S/C22H26F3N5O4/c1-3-34-21(32)29-10-8-28(9-11-29)20(31)17-13-19-26-16(14-4-6-15(33-2)7-5-14)12-18(22(23,24)25)30(19)27-17/h4-7,13,16,18,26H,3,8-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: ALQBYQPJOYOTGC-FUHWJXTLSA-N
• XLogP: 3.47
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate (CID 136853229) is ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)CC1.

What is the InChIKey of ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is ALQBYQPJOYOTGC-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-3-34-21(32)29-10-8-28(9-11-29)20(31)17-13-19-26-16(14-4-6-15(33-2)7-5-14)12-18(22(23,24)25)30(19)27-17/h4-7,13,16,18,26H,3,8-12H2,1-2H3/t16-,18+/m0/s1.

What are the key properties of ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 136853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).