ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

C24H30F3N5O5 — CID 2981143

About ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 2981143) has the molecular formula C24H30F3N5O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 2981143
• Molecular Formula: C24H30F3N5O5
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.22
• IUPAC Name: ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)c2cnn3c2NC(c2ccc(OC)c(OC)c2)CC3C(F)(F)F)CC1
• InChI: InChI=1S/C24H30F3N5O5/c1-4-37-23(34)31-9-7-15(8-10-31)29-22(33)16-13-28-32-20(24(25,26)27)12-17(30-21(16)32)14-5-6-18(35-2)19(11-14)36-3/h5-6,11,13,15,17,20,30H,4,7-10,12H2,1-3H3,(H,29,33)
• InChIKey: FXHPWQXMYBONMJ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 2981143) is ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cnn3c2NC(c2ccc(OC)c(OC)c2)CC3C(F)(F)F)CC1.

What is the InChIKey of ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is FXHPWQXMYBONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O5/c1-4-37-23(34)31-9-7-15(8-10-31)29-22(33)16-13-28-32-20(24(25,26)27)12-17(30-21(16)32)14-5-6-18(35-2)19(11-14)36-3/h5-6,11,13,15,17,20,30H,4,7-10,12H2,1-3H3,(H,29,33).

What are the key properties of ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 2981143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).