3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile

C20H26N4O — CID 56911740

IUPAC3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1
InChIInChI=1S/C20H26N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10,14-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyDSNJXKHUDCYGGX-VQTJNVASSA-N
MW338.46 g/mol
LogP2.90
Rot. Bonds7

About 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile

3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile (PubChem CID 56911740) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile
PubChem CID56911740
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1
InChIInChI=1S/C20H26N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10,14-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyDSNJXKHUDCYGGX-VQTJNVASSA-N
XLogP2.90
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile (CID 56911740) is 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile is CCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1.
What is the InChIKey of 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The InChIKey is DSNJXKHUDCYGGX-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10,14-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile?
3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile has a molecular weight of 338.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 56911740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).