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

C18H24N4O — CID 164914819

IUPACethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESCC.N#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H18N4O.C2H6/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15;1-2/h1-4,7,10,15,18H,5-6,8-9,12H2;1-2H3
InChIKeyALBZLKWNQXUKNZ-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.28
Rot. Bonds4

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

ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (PubChem CID 164914819) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
PubChem CID164914819
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Nameethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESCC.N#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1
InChIInChI=1S/C16H18N4O.C2H6/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15;1-2/h1-4,7,10,15,18H,5-6,8-9,12H2;1-2H3
InChIKeyALBZLKWNQXUKNZ-UHFFFAOYSA-N
XLogP3.28
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The IUPAC name of ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (CID 164914819) is ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is CC.N#Cc1ccc(COc2ccn(C3CCNCC3)n2)cc1.
What is the InChIKey of ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The InChIKey is ALBZLKWNQXUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O.C2H6/c17-11-13-1-3-14(4-2-13)12-21-16-7-10-20(19-16)15-5-8-18-9-6-15;1-2/h1-4,7,10,15,18H,5-6,8-9,12H2;1-2H3.
What are the key properties of ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile has a molecular weight of 312.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 164914819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).