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

C92H94F15N17O12 — CID 157495091

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

methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 157495091) has the molecular formula C92H94F15N17O12 and a molecular weight of 1914.84 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 157495091
• Molecular Formula: C92H94F15N17O12
• Molecular Weight: 1914.84 g/mol
• Exact Mass: 1913.70
• IUPAC Name: methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1C)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c21.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c21.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)O)c21
• InChI: InChI=1S/2C25H25F3N4O3.C17H18F3N3O2.C16H16F3N3O2.C9H10F3N3O2/c2*1-15-6-3-4-7-19(15)14-31-12-5-13-32-23(31)20(21(30-32)25(26,27)28)22(33)29-16(2)17-8-10-18(11-9-17)24(34)35;1-11-6-3-4-7-12(11)10-22-8-5-9-23-15(22)13(16(24)25-2)14(21-23)17(18,19)20;1-10-5-2-3-6-11(10)9-21-7-4-8-22-14(21)12(15(23)24)13(20-22)16(17,18)19;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h2*3-4,6-11,16H,5,12-14H2,1-2H3,(H,29,33)(H,34,35);3-4,6-7H,5,8-10H2,1-2H3;2-3,5-6H,4,7-9H2,1H3,(H,23,24);13H,2-4H2,1H3/t2*16-;;;/m00.../s1
• InChIKey: BXSRZKNEGYMQOG-YMUBZBLXSA-N
• XLogP: 17.85
• TPSA: 336.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.84
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 157495091) is methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccccc1C)CCC2.COC(=O)c1c(C(F)(F)F)nn2c1NCCC2.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c21.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c21.Cc1ccccc1CN1CCCn2nc(C(F)(F)F)c(C(=O)O)c21.

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

The InChIKey is BXSRZKNEGYMQOG-YMUBZBLXSA-N. The full InChI is InChI=1S/2C25H25F3N4O3.C17H18F3N3O2.C16H16F3N3O2.C9H10F3N3O2/c2*1-15-6-3-4-7-19(15)14-31-12-5-13-32-23(31)20(21(30-32)25(26,27)28)22(33)29-16(2)17-8-10-18(11-9-17)24(34)35;1-11-6-3-4-7-12(11)10-22-8-5-9-23-15(22)13(16(24)25-2)14(21-23)17(18,19)20;1-10-5-2-3-6-11(10)9-21-7-4-8-22-14(21)12(15(23)24)13(20-22)16(17,18)19;1-17-8(16)5-6(9(10,11)12)14-15-4-2-3-13-7(5)15/h2*3-4,6-11,16H,5,12-14H2,1-2H3,(H,29,33)(H,34,35);3-4,6-7H,5,8-10H2,1-2H3;2-3,5-6H,4,7-9H2,1H3,(H,23,24);13H,2-4H2,1H3/t2*16-;;;/m00.../s1.

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

methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1914.84 g/mol, XLogP of 17.85, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(4-[(1S)-1-[[4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid);4-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methyl 2-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 157495091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).