5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one

C24H25N3O3 — CID 164698698

IUPAC5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O3/c28-16-24(14-17-7-3-1-4-8-17)15-19-11-12-21(24)26(19)23(30)20-13-22(29)27(25-20)18-9-5-2-6-10-18/h1-10,13,19,21,25,28H,11-12,14-16H2/t19-,21+,24-/m1/s1
InChIKeyAEXYTWJEIZWRBE-NHCICSSKSA-N
MW403.48 g/mol
LogP2.76
Rot. Bonds5

About 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one

5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 164698698) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID164698698
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O3/c28-16-24(14-17-7-3-1-4-8-17)15-19-11-12-21(24)26(19)23(30)20-13-22(29)27(25-20)18-9-5-2-6-10-18/h1-10,13,19,21,25,28H,11-12,14-16H2/t19-,21+,24-/m1/s1
InChIKeyAEXYTWJEIZWRBE-NHCICSSKSA-N
XLogP2.76
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one (CID 164698698) is 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one is O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.
What is the InChIKey of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is AEXYTWJEIZWRBE-NHCICSSKSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-16-24(14-17-7-3-1-4-8-17)15-19-11-12-21(24)26(19)23(30)20-13-22(29)27(25-20)18-9-5-2-6-10-18/h1-10,13,19,21,25,28H,11-12,14-16H2/t19-,21+,24-/m1/s1.
What are the key properties of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one?
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 403.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 164698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).