3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C15H13N5O2 — CID 130431023

IUPAC3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cccc(N4CCOC4=O)c3)c2C1
InChIInChI=1S/C15H13N5O2/c16-9-19-7-12-13(8-19)17-18-14(12)10-2-1-3-11(6-10)20-4-5-22-15(20)21/h1-3,6H,4-5,7-8H2,(H,17,18)
InChIKeyUABKLFAPPJJCBC-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.83
Rot. Bonds2

About 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431023) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431023
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cccc(N4CCOC4=O)c3)c2C1
InChIInChI=1S/C15H13N5O2/c16-9-19-7-12-13(8-19)17-18-14(12)10-2-1-3-11(6-10)20-4-5-22-15(20)21/h1-3,6H,4-5,7-8H2,(H,17,18)
InChIKeyUABKLFAPPJJCBC-UHFFFAOYSA-N
XLogP1.83
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431023) is 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3cccc(N4CCOC4=O)c3)c2C1.
What is the InChIKey of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is UABKLFAPPJJCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c16-9-19-7-12-13(8-19)17-18-14(12)10-2-1-3-11(6-10)20-4-5-22-15(20)21/h1-3,6H,4-5,7-8H2,(H,17,18).
What are the key properties of 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 295.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).