(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol

C14H17ClN4O — CID 135304313

IUPAC(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2cc(Cl)cnc21
InChIInChI=1S/C14H17ClN4O/c15-11-7-10-8-18-19(14(10)17-9-11)6-2-3-12-13(20)4-1-5-16-12/h2-3,7-9,12-13,16,20H,1,4-6H2/b3-2+/t12-,13+/m1/s1
InChIKeyLDIQRFXFZHAUAK-XDYXTIEYSA-N
MW292.77 g/mol
LogP1.75
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol

(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol (PubChem CID 135304313) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol
PubChem CID135304313
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol
SMILESO[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2cc(Cl)cnc21
InChIInChI=1S/C14H17ClN4O/c15-11-7-10-8-18-19(14(10)17-9-11)6-2-3-12-13(20)4-1-5-16-12/h2-3,7-9,12-13,16,20H,1,4-6H2/b3-2+/t12-,13+/m1/s1
InChIKeyLDIQRFXFZHAUAK-XDYXTIEYSA-N
XLogP1.75
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol?
The IUPAC name of (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol (CID 135304313) is (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol?
The canonical SMILES for (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol is O[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2cc(Cl)cnc21.
What is the InChIKey of (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol?
The InChIKey is LDIQRFXFZHAUAK-XDYXTIEYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-11-7-10-8-18-19(14(10)17-9-11)6-2-3-12-13(20)4-1-5-16-12/h2-3,7-9,12-13,16,20H,1,4-6H2/b3-2+/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol?
(2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol has a molecular weight of 292.77 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-(5-chloropyrazolo[3,4-b]pyridin-1-yl)prop-1-enyl]piperidin-3-ol is sourced from PubChem (CID 135304313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).