2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

C18H22N6O2 — CID 123789557

IUPAC2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1N1CCC(O)CC1
InChIInChI=1S/C18H22N6O2/c1-2-13(16(26)15-11-21-24-7-3-6-19-17(15)24)14-10-20-22-18(14)23-8-4-12(25)5-9-23/h3,6-7,10-13,25H,2,4-5,8-9H2,1H3,(H,20,22)
InChIKeyQIYOVRZYUDSCOC-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.79
Rot. Bonds5

About 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (PubChem CID 123789557) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.

Molecular Properties

Compound Name2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
PubChem CID123789557
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1N1CCC(O)CC1
InChIInChI=1S/C18H22N6O2/c1-2-13(16(26)15-11-21-24-7-3-6-19-17(15)24)14-10-20-22-18(14)23-8-4-12(25)5-9-23/h3,6-7,10-13,25H,2,4-5,8-9H2,1H3,(H,20,22)
InChIKeyQIYOVRZYUDSCOC-UHFFFAOYSA-N
XLogP1.79
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The IUPAC name of 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (CID 123789557) is 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.
What is the SMILES notation for 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The canonical SMILES for 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is CCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1N1CCC(O)CC1.
What is the InChIKey of 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The InChIKey is QIYOVRZYUDSCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-2-13(16(26)15-11-21-24-7-3-6-19-17(15)24)14-10-20-22-18(14)23-8-4-12(25)5-9-23/h3,6-7,10-13,25H,2,4-5,8-9H2,1H3,(H,20,22).
What are the key properties of 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is sourced from PubChem (CID 123789557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).