1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone

C21H21N3O2 — CID 122195699

IUPAC1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C21H21N3O2/c25-21(14-17-8-3-1-4-9-17)23-12-7-13-24-20(23)15-18(22-24)16-26-19-10-5-2-6-11-19/h1-6,8-11,15H,7,12-14,16H2
InChIKeyUOLNZJKLKAYSAD-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone

1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone (PubChem CID 122195699) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone
PubChem CID122195699
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCn2nc(COc3ccccc3)cc21
InChIInChI=1S/C21H21N3O2/c25-21(14-17-8-3-1-4-9-17)23-12-7-13-24-20(23)15-18(22-24)16-26-19-10-5-2-6-11-19/h1-6,8-11,15H,7,12-14,16H2
InChIKeyUOLNZJKLKAYSAD-UHFFFAOYSA-N
XLogP3.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone?
The IUPAC name of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone (CID 122195699) is 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCn2nc(COc3ccccc3)cc21.
What is the InChIKey of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone?
The InChIKey is UOLNZJKLKAYSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(14-17-8-3-1-4-9-17)23-12-7-13-24-20(23)15-18(22-24)16-26-19-10-5-2-6-11-19/h1-6,8-11,15H,7,12-14,16H2.
What are the key properties of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone?
1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone has a molecular weight of 347.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-phenylethanone is sourced from PubChem (CID 122195699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).