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

C19H20F3N7O2 — CID 121391030

IUPAC(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F
InChIInChI=1S/C19H20F3N7O2/c1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h3-8,10,14,17,30-31H,2,9,11H2,1H3/t14-,17?/m1/s1
InChIKeyBNGZGHJLRLYZLX-XPCCGILXSA-N
MW435.41 g/mol
LogP2.32
Rot. Bonds7

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

(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 121391030) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-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-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID121391030
Molecular FormulaC19H20F3N7O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F
InChIInChI=1S/C19H20F3N7O2/c1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h3-8,10,14,17,30-31H,2,9,11H2,1H3/t14-,17?/m1/s1
InChIKeyBNGZGHJLRLYZLX-XPCCGILXSA-N
XLogP2.32
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.32
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-(1,1,1-trifluorobutan-2-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-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol (CID 121391030) is (2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-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-(1,1,1-trifluorobutan-2-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-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is CCC(n1cc(-c2nc(-c3cnn(C[C@@H](O)CO)c3)cn3nccc23)cn1)C(F)(F)F.
What is the InChIKey of (2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is BNGZGHJLRLYZLX-XPCCGILXSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-2-17(19(20,21)22)29-8-13(6-25-29)18-16-3-4-23-28(16)10-15(26-18)12-5-24-27(7-12)9-14(31)11-30/h3-8,10,14,17,30-31H,2,9,11H2,1H3/t14-,17?/m1/s1.
What are the key properties of (2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[4-[1-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 435.41 g/mol, XLogP of 2.32, 7 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-(1,1,1-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 121391030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).