5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C15H13N3O3 — CID 71790455

IUPAC5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)c1cc(-c3ccccc3)n[nH]1)C2
InChIInChI=1S/C15H13N3O3/c19-14(18-8-10-6-13(18)15(20)21-10)12-7-11(16-17-12)9-4-2-1-3-5-9/h1-5,7,10,13H,6,8H2,(H,16,17)
InChIKeyZTILLQGODCERHV-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.22
Rot. Bonds2

About 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790455) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790455
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)c1cc(-c3ccccc3)n[nH]1)C2
InChIInChI=1S/C15H13N3O3/c19-14(18-8-10-6-13(18)15(20)21-10)12-7-11(16-17-12)9-4-2-1-3-5-9/h1-5,7,10,13H,6,8H2,(H,16,17)
InChIKeyZTILLQGODCERHV-UHFFFAOYSA-N
XLogP1.22
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790455) is 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1OC2CC1N(C(=O)c1cc(-c3ccccc3)n[nH]1)C2.
What is the InChIKey of 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZTILLQGODCERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14(18-8-10-6-13(18)15(20)21-10)12-7-11(16-17-12)9-4-2-1-3-5-9/h1-5,7,10,13H,6,8H2,(H,16,17).
What are the key properties of 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 283.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-1H-pyrazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).