4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile

C17H18N4O2 — CID 133443381

IUPAC4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(Cn3cccn3)C2)c1
InChIInChI=1S/C17H18N4O2/c1-13(22)14-3-4-15(10-18)17(9-14)20-7-8-23-16(11-20)12-21-6-2-5-19-21/h2-6,9,16H,7-8,11-12H2,1H3
InChIKeyMKYKWCVOXPDVNO-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.86
Rot. Bonds4

About 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile

4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile (PubChem CID 133443381) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
PubChem CID133443381
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(Cn3cccn3)C2)c1
InChIInChI=1S/C17H18N4O2/c1-13(22)14-3-4-15(10-18)17(9-14)20-7-8-23-16(11-20)12-21-6-2-5-19-21/h2-6,9,16H,7-8,11-12H2,1H3
InChIKeyMKYKWCVOXPDVNO-UHFFFAOYSA-N
XLogP1.86
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile (CID 133443381) is 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCOC(Cn3cccn3)C2)c1.
What is the InChIKey of 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile?
The InChIKey is MKYKWCVOXPDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13(22)14-3-4-15(10-18)17(9-14)20-7-8-23-16(11-20)12-21-6-2-5-19-21/h2-6,9,16H,7-8,11-12H2,1H3.
What are the key properties of 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile?
4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133443381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).