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

C18H21N3O3 — CID 90653304

IUPAC1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCn2nc(CO)cc2C1)c1ccccc1
InChIInChI=1S/C18H21N3O3/c22-13-15-11-16-12-20(9-10-21(16)19-15)18(24)8-4-7-17(23)14-5-2-1-3-6-14/h1-3,5-6,11,22H,4,7-10,12-13H2
InChIKeyYNEONYJJQBEKGZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.77
Rot. Bonds6

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

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione (PubChem CID 90653304) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
PubChem CID90653304
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCn2nc(CO)cc2C1)c1ccccc1
InChIInChI=1S/C18H21N3O3/c22-13-15-11-16-12-20(9-10-21(16)19-15)18(24)8-4-7-17(23)14-5-2-1-3-6-14/h1-3,5-6,11,22H,4,7-10,12-13H2
InChIKeyYNEONYJJQBEKGZ-UHFFFAOYSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-phenoxybutan-1-one
CID 90651802
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-pyrrol-1-ylpropan-1-one
CID 90653919
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylmethoxyethanone
CID 91785016
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547
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-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-quinazolin-4-yloxyethanone
CID 91765869
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-morpholin-4-ylphenyl)methanone
CID 91775443
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
1-(4-cyclopropylidenepiperidin-1-yl)-5-phenylpentane-1,5-dione
CID 121186913
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione?
The IUPAC name of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione (CID 90653304) is 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione is O=C(CCCC(=O)N1CCn2nc(CO)cc2C1)c1ccccc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione?
The InChIKey is YNEONYJJQBEKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-13-15-11-16-12-20(9-10-21(16)19-15)18(24)8-4-7-17(23)14-5-2-1-3-6-14/h1-3,5-6,11,22H,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]-5-phenylpentane-1,5-dione?
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione has a molecular weight of 327.38 g/mol, XLogP of 1.77, 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]-5-phenylpentane-1,5-dione is sourced from PubChem (CID 90653304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).