(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one

C17H19N3O3 — CID 91794202

IUPAC(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C17H19N3O3/c21-12-16(22)15-10-14-11-19(8-9-20(14)18-15)17(23)7-6-13-4-2-1-3-5-13/h1-7,10,16,21-22H,8-9,11-12H2/b7-6+
InChIKeyFIGGBMDOOPEHLT-VOTSOKGWSA-N
MW313.36 g/mol
LogP0.96
Rot. Bonds4

About (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one (PubChem CID 91794202) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
PubChem CID91794202
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCn2nc(C(O)CO)cc2C1
InChIInChI=1S/C17H19N3O3/c21-12-16(22)15-10-14-11-19(8-9-20(14)18-15)17(23)7-6-13-4-2-1-3-5-13/h1-7,10,16,21-22H,8-9,11-12H2/b7-6+
InChIKeyFIGGBMDOOPEHLT-VOTSOKGWSA-N
XLogP0.96
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
[2-[(1R)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 99974491
[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 91775961
2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one
CID 136743669
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
2-(1,2-dihydroxyethyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 91772570
[2-[(1R)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 99971443
3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 90649418
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 90653351
1-[5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90652099
1-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 90653276
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one (CID 91794202) is (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCn2nc(C(O)CO)cc2C1.
What is the InChIKey of (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one?
The InChIKey is FIGGBMDOOPEHLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-12-16(22)15-10-14-11-19(8-9-20(14)18-15)17(23)7-6-13-4-2-1-3-5-13/h1-7,10,16,21-22H,8-9,11-12H2/b7-6+.
What are the key properties of (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one has a molecular weight of 313.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 91794202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).