4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C89H84Cl4F15N17O12 — CID 159020005

About 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 159020005) has the molecular formula C89H84Cl4F15N17O12 and a molecular weight of 2010.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 159020005
• Molecular Formula: C89H84Cl4F15N17O12
• Molecular Weight: 2010.54 g/mol
• Exact Mass: 2007.50
• IUPAC Name: 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccccc2Cl)CCC3)cc1.C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2)c1ccc(C(=O)O)cc1.O=C(O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2
• InChI: InChI=1S/C25H24ClF3N4O3.C24H22ClF3N4O3.C16H15ClF3N3O2.C15H13ClF3N3O2.C9H10F3N3O2/c1-15(16-8-10-17(11-9-16)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-5-12-32(23(20)33)14-18-6-3-4-7-19(18)26;1-14(15-7-9-16(10-8-15)23(34)35)29-21(33)19-20(24(26,27)28)30-32-12-4-11-31(22(19)32)13-17-5-2-3-6-18(17)25;1-25-15(24)12-13(16(18,19)20)21-23-8-4-7-22(14(12)23)9-10-5-2-3-6-11(10)17;16-10-5-2-1-4-9(10)8-21-6-3-7-22-13(21)11(14(23)24)12(20-22)15(17,18)19;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,30,34);2-3,5-10,14H,4,11-13H2,1H3,(H,29,33)(H,34,35);2-3,5-6H,4,7-9H2,1H3;1-2,4-5H,3,6-8H2,(H,23,24);13H,2-4H2,1H3/t15-;14-;;;/m00.../s1
• InChIKey: JTOLCAYGZSGHMX-BWEDFYKISA-N
• XLogP: 19.32
• TPSA: 325.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.54
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 159020005) is 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccccc2Cl)CCC3)cc1.C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2)c1ccc(C(=O)O)cc1.O=C(O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1Cl)CCC2.

What is the InChIKey of 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is JTOLCAYGZSGHMX-BWEDFYKISA-N. The full InChI is InChI=1S/C25H24ClF3N4O3.C24H22ClF3N4O3.C16H15ClF3N3O2.C15H13ClF3N3O2.C9H10F3N3O2/c1-15(16-8-10-17(11-9-16)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-13-5-12-32(23(20)33)14-18-6-3-4-7-19(18)26;1-14(15-7-9-16(10-8-15)23(34)35)29-21(33)19-20(24(26,27)28)30-32-12-4-11-31(22(19)32)13-17-5-2-3-6-18(17)25;1-25-15(24)12-13(16(18,19)20)21-23-8-4-7-22(14(12)23)9-10-5-2-3-6-11(10)17;16-10-5-2-1-4-9(10)8-21-6-3-7-22-13(21)11(14(23)24)12(20-22)15(17,18)19;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,30,34);2-3,5-10,14H,4,11-13H2,1H3,(H,29,33)(H,34,35);2-3,5-6H,4,7-9H2,1H3;1-2,4-5H,3,6-8H2,(H,23,24);13H,2-4H2,1H3/t15-;14-;;;/m00.../s1.

What are the key properties of 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?

4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 2010.54 g/mol, XLogP of 19.32, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 4-[(1S)-1-[[4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 159020005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).