4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile

C15H15N3O3 — CID 130303628

IUPAC4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cn(C3CCCCO3)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O3/c16-9-11-4-6-12(7-5-11)21-13-10-18(17-15(13)19)14-3-1-2-8-20-14/h4-7,10,14H,1-3,8H2,(H,17,19)
InChIKeyOVHUMJCUWMQZOJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.54
Rot. Bonds3

About 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile

4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile (PubChem CID 130303628) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile
PubChem CID130303628
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cn(C3CCCCO3)[nH]c2=O)cc1
InChIInChI=1S/C15H15N3O3/c16-9-11-4-6-12(7-5-11)21-13-10-18(17-15(13)19)14-3-1-2-8-20-14/h4-7,10,14H,1-3,8H2,(H,17,19)
InChIKeyOVHUMJCUWMQZOJ-UHFFFAOYSA-N
XLogP2.54
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile?
The IUPAC name of 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile (CID 130303628) is 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile is N#Cc1ccc(Oc2cn(C3CCCCO3)[nH]c2=O)cc1.
What is the InChIKey of 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile?
The InChIKey is OVHUMJCUWMQZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-9-11-4-6-12(7-5-11)21-13-10-18(17-15(13)19)14-3-1-2-8-20-14/h4-7,10,14H,1-3,8H2,(H,17,19).
What are the key properties of 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile?
4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 130303628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).