3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile

C14H21N3O — CID 65395016

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile
SMILESCCC(C)n1ccc(CC2(C#N)CCCOC2)n1
InChIInChI=1S/C14H21N3O/c1-3-12(2)17-7-5-13(16-17)9-14(10-15)6-4-8-18-11-14/h5,7,12H,3-4,6,8-9,11H2,1-2H3
InChIKeyCYBNECAHOIVLFI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.72
Rot. Bonds4

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile

3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile (PubChem CID 65395016) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile
PubChem CID65395016
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile
SMILESCCC(C)n1ccc(CC2(C#N)CCCOC2)n1
InChIInChI=1S/C14H21N3O/c1-3-12(2)17-7-5-13(16-17)9-14(10-15)6-4-8-18-11-14/h5,7,12H,3-4,6,8-9,11H2,1-2H3
InChIKeyCYBNECAHOIVLFI-UHFFFAOYSA-N
XLogP2.72
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile (CID 65395016) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile is CCC(C)n1ccc(CC2(C#N)CCCOC2)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile?
The InChIKey is CYBNECAHOIVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-12(2)17-7-5-13(16-17)9-14(10-15)6-4-8-18-11-14/h5,7,12H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]oxane-3-carbonitrile is sourced from PubChem (CID 65395016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).