2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile

C9H11N3O2 — CID 83878302

IUPAC2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H11N3O2/c10-6-7-5-9(13)12(11-7)8-1-3-14-4-2-8/h5,8,11H,1-4H2
InChIKeyNQBSJZWBPWWPJA-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.40
Rot. Bonds1

About 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile

2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile (PubChem CID 83878302) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile
PubChem CID83878302
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(=O)n(C2CCOCC2)[nH]1
InChIInChI=1S/C9H11N3O2/c10-6-7-5-9(13)12(11-7)8-1-3-14-4-2-8/h5,8,11H,1-4H2
InChIKeyNQBSJZWBPWWPJA-UHFFFAOYSA-N
XLogP0.40
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile?
The IUPAC name of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile (CID 83878302) is 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile is N#Cc1cc(=O)n(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile?
The InChIKey is NQBSJZWBPWWPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-6-7-5-9(13)12(11-7)8-1-3-14-4-2-8/h5,8,11H,1-4H2.
What are the key properties of 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile?
2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile has a molecular weight of 193.21 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3-oxo-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 83878302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).