5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile

C9H11N3O — CID 83695859

IUPAC5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H11N3O/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-4H2,(H,11,12)
InChIKeyOBBMRFFLHXFFLZ-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.18
Rot. Bonds1

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

5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 83695859) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile
PubChem CID83695859
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1C1CCOCC1
InChIInChI=1S/C9H11N3O/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-4H2,(H,11,12)
InChIKeyOBBMRFFLHXFFLZ-UHFFFAOYSA-N
XLogP1.18
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile (CID 83695859) is 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1C1CCOCC1.
What is the InChIKey of 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is OBBMRFFLHXFFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-4H2,(H,11,12).
What are the key properties of 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile?
5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 83695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).