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

C74H71Cl3F12N14O10 — CID 157052969

About 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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 157052969) has the molecular formula C74H71Cl3F12N14O10 and a molecular weight of 1650.80 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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: 157052969
• Molecular Formula: C74H71Cl3F12N14O10
• Molecular Weight: 1650.80 g/mol
• Exact Mass: 1648.44
• IUPAC Name: 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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(Cc1cccc(Cl)c1)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(Cl)c2)CCC3)cc1.C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(Cl)c1)CCC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H24ClF3N4O3.C24H22ClF3N4O3.C16H15ClF3N3O2.C9H10F3N3O2/c1-15(17-7-9-18(10-8-17)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-12-4-11-32(23(20)33)14-16-5-3-6-19(26)13-16;1-14(16-6-8-17(9-7-16)23(34)35)29-21(33)19-20(24(26,27)28)30-32-11-3-10-31(22(19)32)13-15-4-2-5-18(25)12-15;1-25-15(24)12-13(16(18,19)20)21-23-7-3-6-22(14(12)23)9-10-4-2-5-11(17)8-10;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h3,5-10,13,15H,4,11-12,14H2,1-2H3,(H,30,34);2,4-9,12,14H,3,10-11,13H2,1H3,(H,29,33)(H,34,35);2,4-5,8H,3,6-7,9H2,1H3;13H,2-4H2,1H3/t15-;14-;;/m00../s1
• InChIKey: AAKQSSBEKKCSIH-NJFGRRAESA-N
• XLogP: 15.65
• TPSA: 267.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.80
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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 157052969) is 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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(Cc1cccc(Cl)c1)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(Cl)c2)CCC3)cc1.C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(Cl)c1)CCC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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 AAKQSSBEKKCSIH-NJFGRRAESA-N. The full InChI is InChI=1S/C25H24ClF3N4O3.C24H22ClF3N4O3.C16H15ClF3N3O2.C9H10F3N3O2/c1-15(17-7-9-18(10-8-17)24(35)36-2)30-22(34)20-21(25(27,28)29)31-33-12-4-11-32(23(20)33)14-16-5-3-6-19(26)13-16;1-14(16-6-8-17(9-7-16)23(34)35)29-21(33)19-20(24(26,27)28)30-32-11-3-10-31(22(19)32)13-15-4-2-5-18(25)12-15;1-25-15(24)12-13(16(18,19)20)21-23-7-3-6-22(14(12)23)9-10-4-2-5-11(17)8-10;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h3,5-10,13,15H,4,11-12,14H2,1-2H3,(H,30,34);2,4-9,12,14H,3,10-11,13H2,1H3,(H,29,33)(H,34,35);2,4-5,8H,3,6-7,9H2,1H3;13H,2-4H2,1H3/t15-;14-;;/m00../s1.

What are the key properties of 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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 1650.80 g/mol, XLogP of 15.65, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;methyl 4-[(3-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 157052969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).