2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol

C16H20F3N3O3 — CID 175664181

IUPAC2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol
SMILESC[C@H]1Cc2nn(CC(C)(C)O)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C16H20F3N3O3/c1-8-5-10-9(6-22(20-10)7-14(2,3)23)12-11(8)13(21-25-12)15(4,24)16(17,18)19/h6,8,23-24H,5,7H2,1-4H3/t8-,15+/m0/s1
InChIKeyOLXATQTVBQEOQR-VXJOIVPMSA-N
MW359.35 g/mol
LogP2.74
Rot. Bonds3

About 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol

2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol (PubChem CID 175664181) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol
PubChem CID175664181
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol
SMILESC[C@H]1Cc2nn(CC(C)(C)O)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C16H20F3N3O3/c1-8-5-10-9(6-22(20-10)7-14(2,3)23)12-11(8)13(21-25-12)15(4,24)16(17,18)19/h6,8,23-24H,5,7H2,1-4H3/t8-,15+/m0/s1
InChIKeyOLXATQTVBQEOQR-VXJOIVPMSA-N
XLogP2.74
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol (CID 175664181) is 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol is C[C@H]1Cc2nn(CC(C)(C)O)cc2-c2onc([C@@](C)(O)C(F)(F)F)c21.
What is the InChIKey of 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol?
The InChIKey is OLXATQTVBQEOQR-VXJOIVPMSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-8-5-10-9(6-22(20-10)7-14(2,3)23)12-11(8)13(21-25-12)15(4,24)16(17,18)19/h6,8,23-24H,5,7H2,1-4H3/t8-,15+/m0/s1.
What are the key properties of 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol?
2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol has a molecular weight of 359.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol is sourced from PubChem (CID 175664181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).