2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C20H26N4O2 — CID 164689154

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C20H26N4O2/c1-14-9-18(21)23(22-14)12-19(26)24-16-7-8-17(24)20(11-16,13-25)10-15-5-3-2-4-6-15/h2-6,9,16-17,25H,7-8,10-13,21H2,1H3/t16-,17+,20-/m1/s1
InChIKeyGIXXKSSPSPKXTO-FUHIMQAGSA-N
MW354.45 g/mol
LogP1.76
Rot. Bonds5

About 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 164689154) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID164689154
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C20H26N4O2/c1-14-9-18(21)23(22-14)12-19(26)24-16-7-8-17(24)20(11-16,13-25)10-15-5-3-2-4-6-15/h2-6,9,16-17,25H,7-8,10-13,21H2,1H3/t16-,17+,20-/m1/s1
InChIKeyGIXXKSSPSPKXTO-FUHIMQAGSA-N
XLogP1.76
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 164699092
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 146040114
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 146046130
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 146040260
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 164691546
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 146044224
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 164689154) is 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is Cc1cc(N)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is GIXXKSSPSPKXTO-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-9-18(21)23(22-14)12-19(26)24-16-7-8-17(24)20(11-16,13-25)10-15-5-3-2-4-6-15/h2-6,9,16-17,25H,7-8,10-13,21H2,1H3/t16-,17+,20-/m1/s1.
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 164689154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).