(2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate

C78H78F6IN13O10 — CID 158888714

About (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate

(2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate (PubChem CID 158888714) has the molecular formula C78H78F6IN13O10 and a molecular weight of 1598.45 g/mol. Its IUPAC name is (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

• Compound Name: (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate
• PubChem CID: 158888714
• Molecular Formula: C78H78F6IN13O10
• Molecular Weight: 1598.45 g/mol
• Exact Mass: 1597.49
• IUPAC Name: (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate
• SMILES: C[C@H]1Cn2ncc(I)c2CN1.C[C@H]1Cn2ncc(N3C(=O)OC[C@H]3c3ccccc3)c2CN1.C[C@H]1Cn2ncc(N3C(=O)OC[C@H]3c3ccccc3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.N[C@@H](CO)c1ccccc1.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1N[C@H](c2ccccc2)CO1
• InChI: InChI=1S/C24H21F3N4O3.C16H18N4O2.C14H9F3O2.C9H9NO2.C8H11NO.C7H10IN3/c1-14-11-30-20(12-29(14)22(32)9-15-7-17(25)23(27)18(26)8-15)19(10-28-30)31-21(13-34-24(31)33)16-5-3-2-4-6-16;1-11-9-19-13(7-17-11)14(8-18-19)20-15(10-22-16(20)21)12-5-3-2-4-6-12;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;11-9-10-8(6-12-9)7-4-2-1-3-5-7;9-8(6-10)7-4-2-1-3-5-7;1-5-4-11-7(3-9-5)6(8)2-10-11/h2-8,10,14,21H,9,11-13H2,1H3;2-6,8,11,15,17H,7,9-10H2,1H3;1-7H,8H2;1-5,8H,6H2,(H,10,11);1-5,8,10H,6,9H2;2,5,9H,3-4H2,1H3/t14-,21-;11-,15-;;2*8-;5-/m00.000/s1
• InChIKey: JDYJNDKDUKKEMB-QHGKCDMSSA-N
• XLogP: 12.42
• TPSA: 267.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.45
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The IUPAC name of (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate (CID 158888714) is (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate.

What is the SMILES notation for (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The canonical SMILES for (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate is C[C@H]1Cn2ncc(I)c2CN1.C[C@H]1Cn2ncc(N3C(=O)OC[C@H]3c3ccccc3)c2CN1.C[C@H]1Cn2ncc(N3C(=O)OC[C@H]3c3ccccc3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.N[C@@H](CO)c1ccccc1.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.O=C1N[C@H](c2ccccc2)CO1.

What is the InChIKey of (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The InChIKey is JDYJNDKDUKKEMB-QHGKCDMSSA-N. The full InChI is InChI=1S/C24H21F3N4O3.C16H18N4O2.C14H9F3O2.C9H9NO2.C8H11NO.C7H10IN3/c1-14-11-30-20(12-29(14)22(32)9-15-7-17(25)23(27)18(26)8-15)19(10-28-30)31-21(13-34-24(31)33)16-5-3-2-4-6-16;1-11-9-19-13(7-17-11)14(8-18-19)20-15(10-22-16(20)21)12-5-3-2-4-6-12;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;11-9-10-8(6-12-9)7-4-2-1-3-5-7;9-8(6-10)7-4-2-1-3-5-7;1-5-4-11-7(3-9-5)6(8)2-10-11/h2-8,10,14,21H,9,11-13H2,1H3;2-6,8,11,15,17H,7,9-10H2,1H3;1-7H,8H2;1-5,8H,6H2,(H,10,11);1-5,8,10H,6,9H2;2,5,9H,3-4H2,1H3/t14-,21-;11-,15-;;2*8-;5-/m00.000/s1.

What are the key properties of (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate?

(2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 1598.45 g/mol, XLogP of 12.42, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-phenylethanol;(6S)-3-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;(4R)-3-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-phenyl-1,3-oxazolidin-2-one;(4R)-4-phenyl-1,3-oxazolidin-2-one;phenyl 2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 158888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).