2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone

C21H26N4O — CID 74245060

IUPAC2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)N1CCn2nc(Cc3ccccc3)cc2C1
InChIInChI=1S/C21H26N4O/c26-21(15-24-13-17-6-7-19(24)11-17)23-8-9-25-20(14-23)12-18(22-25)10-16-4-2-1-3-5-16/h1-5,12,17,19H,6-11,13-15H2/t17-,19+/m1/s1
InChIKeyKGVFFCAWPMCUCD-MJGOQNOKSA-N
MW350.47 g/mol
LogP2.30
Rot. Bonds4

About 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone

2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone (PubChem CID 74245060) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
PubChem CID74245060
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
SMILESO=C(CN1C[C@@H]2CC[C@H]1C2)N1CCn2nc(Cc3ccccc3)cc2C1
InChIInChI=1S/C21H26N4O/c26-21(15-24-13-17-6-7-19(24)11-17)23-8-9-25-20(14-23)12-18(22-25)10-16-4-2-1-3-5-16/h1-5,12,17,19H,6-11,13-15H2/t17-,19+/m1/s1
InChIKeyKGVFFCAWPMCUCD-MJGOQNOKSA-N
XLogP2.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone with MolForge

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Related Compounds

1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylmethoxyethanone
CID 91785016
2-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-N-(2-phenylethyl)acetamide
CID 74246092
4-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1-prop-2-enylpyrrolidin-2-one
CID 74250324
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(4-ethoxyphenyl)methanone
CID 74233678
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(1-benzylpyrazol-4-yl)methanone
CID 74243991
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]acetamide
CID 118780727
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 56745004
3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
CID 133123817
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 72859321
1-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 123629266
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-phenylpentane-1,5-dione
CID 90653304
2-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 118048244

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The IUPAC name of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone (CID 74245060) is 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone.
What is the SMILES notation for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The canonical SMILES for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone is O=C(CN1C[C@@H]2CC[C@H]1C2)N1CCn2nc(Cc3ccccc3)cc2C1.
What is the InChIKey of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
The InChIKey is KGVFFCAWPMCUCD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H26N4O/c26-21(15-24-13-17-6-7-19(24)11-17)23-8-9-25-20(14-23)12-18(22-25)10-16-4-2-1-3-5-16/h1-5,12,17,19H,6-11,13-15H2/t17-,19+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone?
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone has a molecular weight of 350.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone is sourced from PubChem (CID 74245060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).