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

C64H62F9N11O8 — CID 160540056

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

methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 160540056) has the molecular formula C64H62F9N11O8 and a molecular weight of 1284.25 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 160540056
• Molecular Formula: C64H62F9N11O8
• Molecular Weight: 1284.25 g/mol
• Exact Mass: 1283.46
• IUPAC Name: methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(c2ccc(C(F)(F)F)cc2)CCC3)cc1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(c1ccc(C(F)(F)F)cc1)CCC2.Cc1nn2c(c1C(=O)O)N(c1ccc(C(F)(F)F)cc1)CCC2
• InChI: InChI=1S/C25H25F3N4O3.C24H23F3N4O3.C15H14F3N3O2/c1-15(17-5-7-18(8-6-17)24(34)35-3)29-22(33)21-16(2)30-32-14-4-13-31(23(21)32)20-11-9-19(10-12-20)25(26,27)28;1-14(16-4-6-17(7-5-16)23(33)34)28-21(32)20-15(2)29-31-13-3-12-30(22(20)31)19-10-8-18(9-11-19)24(25,26)27;1-9-12(14(22)23)13-20(7-2-8-21(13)19-9)11-5-3-10(4-6-11)15(16,17)18/h5-12,15H,4,13-14H2,1-3H3,(H,29,33);4-11,14H,3,12-13H2,1-2H3,(H,28,32)(H,33,34);3-6H,2,7-8H2,1H3,(H,22,23)/t15-;14-;/m00./s1
• InChIKey: QWQXIBUVZBJODE-DHUXJFKJSA-N
• XLogP: 13.42
• TPSA: 222.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.25
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 160540056) is methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

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

The canonical SMILES for methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(c2ccc(C(F)(F)F)cc2)CCC3)cc1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(c1ccc(C(F)(F)F)cc1)CCC2.Cc1nn2c(c1C(=O)O)N(c1ccc(C(F)(F)F)cc1)CCC2.

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

The InChIKey is QWQXIBUVZBJODE-DHUXJFKJSA-N. The full InChI is InChI=1S/C25H25F3N4O3.C24H23F3N4O3.C15H14F3N3O2/c1-15(17-5-7-18(8-6-17)24(34)35-3)29-22(33)21-16(2)30-32-14-4-13-31(23(21)32)20-11-9-19(10-12-20)25(26,27)28;1-14(16-4-6-17(7-5-16)23(33)34)28-21(32)20-15(2)29-31-13-3-12-30(22(20)31)19-10-8-18(9-11-19)24(25,26)27;1-9-12(14(22)23)13-20(7-2-8-21(13)19-9)11-5-3-10(4-6-11)15(16,17)18/h5-12,15H,4,13-14H2,1-3H3,(H,29,33);4-11,14H,3,12-13H2,1-2H3,(H,28,32)(H,33,34);3-6H,2,7-8H2,1H3,(H,22,23)/t15-;14-;/m00./s1.

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

methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 1284.25 g/mol, XLogP of 13.42, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 160540056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).