1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one

C17H21N3O3 — CID 90651802

IUPAC1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C17H21N3O3/c21-13-14-11-15-12-19(8-9-20(15)18-14)17(22)7-4-10-23-16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2
InChIKeyBWXCAKAAPVCCRX-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.58
Rot. Bonds6

About 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one (PubChem CID 90651802) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one
PubChem CID90651802
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCn2nc(CO)cc2C1
InChIInChI=1S/C17H21N3O3/c21-13-14-11-15-12-19(8-9-20(15)18-14)17(22)7-4-10-23-16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2
InChIKeyBWXCAKAAPVCCRX-UHFFFAOYSA-N
XLogP1.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
CID 90653304
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylmethoxyethanone
CID 91785016
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-pyrrol-1-ylpropan-1-one
CID 90653919
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-quinazolin-4-yloxyethanone
CID 91765869
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 90653167
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547
2-phenoxy-1-[2-[(pyrazin-2-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 121497667
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
(2-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 57387630
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one (CID 90651802) is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCn2nc(CO)cc2C1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one?
The InChIKey is BWXCAKAAPVCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-13-14-11-15-12-19(8-9-20(15)18-14)17(22)7-4-10-23-16-5-2-1-3-6-16/h1-3,5-6,11,21H,4,7-10,12-13H2.
What are the key properties of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one?
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one has a molecular weight of 315.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 90651802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).