5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile

C17H19N5O3 — CID 86794217

IUPAC5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile
SMILESCc1noc(C)c1CN1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C17H19N5O3/c1-12-16(13(2)25-19-12)11-20-5-7-21(8-6-20)15-3-4-17(22(23)24)14(9-15)10-18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyXJRDJOSEDCDHOU-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.39
Rot. Bonds4

About 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile

5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile (PubChem CID 86794217) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile
PubChem CID86794217
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile
SMILESCc1noc(C)c1CN1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C17H19N5O3/c1-12-16(13(2)25-19-12)11-20-5-7-21(8-6-20)15-3-4-17(22(23)24)14(9-15)10-18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyXJRDJOSEDCDHOU-UHFFFAOYSA-N
XLogP2.39
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile (CID 86794217) is 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile is Cc1noc(C)c1CN1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile?
The InChIKey is XJRDJOSEDCDHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-12-16(13(2)25-19-12)11-20-5-7-21(8-6-20)15-3-4-17(22(23)24)14(9-15)10-18/h3-4,9H,5-8,11H2,1-2H3.
What are the key properties of 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile?
5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile has a molecular weight of 341.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 86794217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).