(1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol

C29H34F6N10O3 — CID 158216633

About (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol

(1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol (PubChem CID 158216633) has the molecular formula C29H34F6N10O3 and a molecular weight of 684.65 g/mol. Its IUPAC name is (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
• PubChem CID: 158216633
• Molecular Formula: C29H34F6N10O3
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.27
• IUPAC Name: (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol
• SMILES: C[C@H]1CN(C(=O)c2cc(-c3ccccc3)nn2C)Cc2nnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2nnc([C@@](C)(O)C(F)(F)F)n21
• InChI: InChI=1S/C20H21F3N6O2.C9H13F3N4O/c1-12-10-28(11-16-24-25-18(29(12)16)19(2,31)20(21,22)23)17(30)15-9-14(26-27(15)3)13-7-5-4-6-8-13;1-5-3-13-4-6-14-15-7(16(5)6)8(2,17)9(10,11)12/h4-9,12,31H,10-11H2,1-3H3;5,13,17H,3-4H2,1-2H3/t12-,19+;5-,8+/m00/s1
• InChIKey: GCSQQUGLCHSMKY-GQDJMLNUSA-N
• XLogP: 3.38
• TPSA: 152.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol?

The IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol (CID 158216633) is (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol.

What is the SMILES notation for (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol?

The canonical SMILES for (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol is C[C@H]1CN(C(=O)c2cc(-c3ccccc3)nn2C)Cc2nnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2nnc([C@@](C)(O)C(F)(F)F)n21.

What is the InChIKey of (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol?

The InChIKey is GCSQQUGLCHSMKY-GQDJMLNUSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C9H13F3N4O/c1-12-10-28(11-16-24-25-18(29(12)16)19(2,31)20(21,22)23)17(30)15-9-14(26-27(15)3)13-7-5-4-6-8-13;1-5-3-13-4-6-14-15-7(16(5)6)8(2,17)9(10,11)12/h4-9,12,31H,10-11H2,1-3H3;5,13,17H,3-4H2,1-2H3/t12-,19+;5-,8+/m00/s1.

What are the key properties of (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol?

(1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol has a molecular weight of 684.65 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-3-phenylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propan-2-ol is sourced from PubChem (CID 158216633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).