(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol

C11H12F3N5O2 — CID 146915933

IUPAC(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(OCC(F)(F)F)nc3c2N=NC3)C1
InChIInChI=1S/C11H12F3N5O2/c12-11(13,14)5-21-10-16-7-3-15-18-8(7)9(17-10)19-2-1-6(20)4-19/h6,20H,1-5H2/t6-/m0/s1
InChIKeyACFLHOGAKGBHII-LURJTMIESA-N
MW303.24 g/mol
LogP1.59
Rot. Bonds3

About (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol

(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol (PubChem CID 146915933) has the molecular formula C11H12F3N5O2 and a molecular weight of 303.24 g/mol. Its IUPAC name is (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol
PubChem CID146915933
Molecular FormulaC11H12F3N5O2
Molecular Weight303.24 g/mol
Exact Mass303.09
IUPAC Name(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(OCC(F)(F)F)nc3c2N=NC3)C1
InChIInChI=1S/C11H12F3N5O2/c12-11(13,14)5-21-10-16-7-3-15-18-8(7)9(17-10)19-2-1-6(20)4-19/h6,20H,1-5H2/t6-/m0/s1
InChIKeyACFLHOGAKGBHII-LURJTMIESA-N
XLogP1.59
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol (CID 146915933) is (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2nc(OCC(F)(F)F)nc3c2N=NC3)C1.
What is the InChIKey of (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol?
The InChIKey is ACFLHOGAKGBHII-LURJTMIESA-N. The full InChI is InChI=1S/C11H12F3N5O2/c12-11(13,14)5-21-10-16-7-3-15-18-8(7)9(17-10)19-2-1-6(20)4-19/h6,20H,1-5H2/t6-/m0/s1.
What are the key properties of (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol?
(3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol has a molecular weight of 303.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2,2,2-trifluoroethoxy)-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-ol is sourced from PubChem (CID 146915933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).