4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile

C17H20N4O — CID 98763447

IUPAC4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile
SMILESC[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1
InChIInChI=1S/C17H20N4O/c1-13-11-22-14(2)10-20(13)12-21-8-7-17(19-21)16-5-3-15(9-18)4-6-16/h3-8,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyWSDUHBRMKKVSNZ-KBPBESRZSA-N
MW296.37 g/mol
LogP2.49
Rot. Bonds3

About 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile

4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile (PubChem CID 98763447) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile
PubChem CID98763447
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile
SMILESC[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1
InChIInChI=1S/C17H20N4O/c1-13-11-22-14(2)10-20(13)12-21-8-7-17(19-21)16-5-3-15(9-18)4-6-16/h3-8,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyWSDUHBRMKKVSNZ-KBPBESRZSA-N
XLogP2.49
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile (CID 98763447) is 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile is C[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1.
What is the InChIKey of 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile?
The InChIKey is WSDUHBRMKKVSNZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13-11-22-14(2)10-20(13)12-21-8-7-17(19-21)16-5-3-15(9-18)4-6-16/h3-8,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile?
4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S,5S)-2,5-dimethylmorpholin-4-yl]methyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 98763447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).