2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol

C20H22F3N7O2 — CID 121391103

IUPAC2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)28-9-14(7-26-28)19-18-3-4-24-30(18)10-17(27-19)13-6-25-29(8-13)16(11-31)12-32/h3-4,6-10,15-16,31-32H,2,5,11-12H2,1H3
InChIKeyYUPQNKRHPPLOHL-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.89
Rot. Bonds8

About 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 121391103) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID121391103
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)28-9-14(7-26-28)19-18-3-4-24-30(18)10-17(27-19)13-6-25-29(8-13)16(11-31)12-32/h3-4,6-10,15-16,31-32H,2,5,11-12H2,1H3
InChIKeyYUPQNKRHPPLOHL-UHFFFAOYSA-N
XLogP2.89
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol (CID 121391103) is 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol is CCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C(CO)CO)c3)cn3nccc23)cn1.
What is the InChIKey of 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is YUPQNKRHPPLOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)28-9-14(7-26-28)19-18-3-4-24-30(18)10-17(27-19)13-6-25-29(8-13)16(11-31)12-32/h3-4,6-10,15-16,31-32H,2,5,11-12H2,1H3.
What are the key properties of 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 449.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[(3R)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 121391103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).