1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

C18H20N6O2 — CID 163301673

IUPAC1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C18H20N6O2/c1-3-17(25)23-8-4-5-14(11-23)26-18-16-6-7-19-24(16)12-15(21-18)13-9-20-22(2)10-13/h3,6-7,9-10,12,14H,1,4-5,8,11H2,2H3/t14-/m1/s1
InChIKeyHFXYLGFAPGBQBC-CQSZACIVSA-N
MW352.40 g/mol
LogP1.69
Rot. Bonds4

About 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 163301673) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID163301673
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
InChIInChI=1S/C18H20N6O2/c1-3-17(25)23-8-4-5-14(11-23)26-18-16-6-7-19-24(16)12-15(21-18)13-9-20-22(2)10-13/h3,6-7,9-10,12,14H,1,4-5,8,11H2,2H3/t14-/m1/s1
InChIKeyHFXYLGFAPGBQBC-CQSZACIVSA-N
XLogP1.69
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 163301673) is 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is HFXYLGFAPGBQBC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-3-17(25)23-8-4-5-14(11-23)26-18-16-6-7-19-24(16)12-15(21-18)13-9-20-22(2)10-13/h3,6-7,9-10,12,14H,1,4-5,8,11H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 352.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163301673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).