methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

C61H57F18N15O11 — CID 161180276

About methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (PubChem CID 161180276) has the molecular formula C61H57F18N15O11 and a molecular weight of 1518.18 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).

Molecular Properties

• Compound Name: methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
• PubChem CID: 161180276
• Molecular Formula: C61H57F18N15O11
• Molecular Weight: 1518.18 g/mol
• Exact Mass: 1517.41
• IUPAC Name: methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
• SMILES: COC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C18H16F6N4O2.C15H13F3N4O3.C8H11N3O2.C2HF3O2/c2*1-9(18(22,23)24)4-15(29)11-7-25-28-3-2-27(8-14(11)28)17(30)26-10-5-12(19)16(21)13(20)6-10;1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(18)11(17)5-8;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h2*5-7,9H,2-4,8H2,1H3,(H,26,30);4-6H,2-3,7H2,1H3,(H,20,24);4,9H,2-3,5H2,1H3;(H,6,7)/t2*9-;;;/m00.../s1
• InChIKey: IJSGZXLIBGVIPW-UCJAQVTMSA-N
• XLogP: 10.78
• TPSA: 304.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.18
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The IUPAC name of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (CID 161180276) is methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).

What is the SMILES notation for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The canonical SMILES for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is COC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The InChIKey is IJSGZXLIBGVIPW-UCJAQVTMSA-N. The full InChI is InChI=1S/2C18H16F6N4O2.C15H13F3N4O3.C8H11N3O2.C2HF3O2/c2*1-9(18(22,23)24)4-15(29)11-7-25-28-3-2-27(8-14(11)28)17(30)26-10-5-12(19)16(21)13(20)6-10;1-25-14(23)9-6-19-22-3-2-21(7-12(9)22)15(24)20-8-4-10(16)13(18)11(17)5-8;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;3-2(4,5)1(6)7/h2*5-7,9H,2-4,8H2,1H3,(H,26,30);4-6H,2-3,7H2,1H3,(H,20,24);4,9H,2-3,5H2,1H3;(H,6,7)/t2*9-;;;/m00.../s1.

What are the key properties of methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) has a molecular weight of 1518.18 g/mol, XLogP of 10.78, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is sourced from PubChem (CID 161180276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).