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

C20H22F3N7O2 — CID 121391017

IUPAC(2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)29-9-14(7-26-29)19-18-3-4-24-30(18)11-17(27-19)13-6-25-28(8-13)10-16(32)12-31/h3-4,6-9,11,15-16,31-32H,2,5,10,12H2,1H3/t15?,16-/m1/s1
InChIKeyUYCFPNKTNWJDPG-OEMAIJDKSA-N
MW449.44 g/mol
LogP2.71
Rot. Bonds8

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

(2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 121391017) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID121391017
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)29-9-14(7-26-29)19-18-3-4-24-30(18)11-17(27-19)13-6-25-28(8-13)10-16(32)12-31/h3-4,6-9,11,15-16,31-32H,2,5,10,12H2,1H3/t15?,16-/m1/s1
InChIKeyUYCFPNKTNWJDPG-OEMAIJDKSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (CID 121391017) is (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is CCC(CC(F)(F)F)n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1.
What is the InChIKey of (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is UYCFPNKTNWJDPG-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-2-15(5-20(21,22)23)29-9-14(7-26-29)19-18-3-4-24-30(18)11-17(27-19)13-6-25-28(8-13)10-16(32)12-31/h3-4,6-9,11,15-16,31-32H,2,5,10,12H2,1H3/t15?,16-/m1/s1.
What are the key properties of (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 449.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[4-[1-[(3S)-1,1,1-trifluoropentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 121391017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).