4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

C16H18N4O — CID 164914681

IUPAC4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H18N4O/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15/h1-4,7,10,15,18H,5-6,8-9,12H2
InChIKeyQRKLVQLROQNUDA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.26
Rot. Bonds4

About 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (PubChem CID 164914681) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
PubChem CID164914681
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H18N4O/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15/h1-4,7,10,15,18H,5-6,8-9,12H2
InChIKeyQRKLVQLROQNUDA-UHFFFAOYSA-N
XLogP2.26
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (CID 164914681) is 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1.
What is the InChIKey of 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The InChIKey is QRKLVQLROQNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15/h1-4,7,10,15,18H,5-6,8-9,12H2.
What are the key properties of 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 164914681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).