3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile

C21H20N6O3 — CID 69120143

IUPAC3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(CCN3CCN(c4ncccc4[N+](=O)[O-])CC3)no2)c1
InChIInChI=1S/C21H20N6O3/c22-15-16-3-1-4-17(13-16)20-14-18(24-30-20)6-8-25-9-11-26(12-10-25)21-19(27(28)29)5-2-7-23-21/h1-5,7,13-14H,6,8-12H2
InChIKeyIEZBMYWPJWNIQP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.88
Rot. Bonds6

About 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile

3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile (PubChem CID 69120143) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile
PubChem CID69120143
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(CCN3CCN(c4ncccc4[N+](=O)[O-])CC3)no2)c1
InChIInChI=1S/C21H20N6O3/c22-15-16-3-1-4-17(13-16)20-14-18(24-30-20)6-8-25-9-11-26(12-10-25)21-19(27(28)29)5-2-7-23-21/h1-5,7,13-14H,6,8-12H2
InChIKeyIEZBMYWPJWNIQP-UHFFFAOYSA-N
XLogP2.88
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile (CID 69120143) is 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile is N#Cc1cccc(-c2cc(CCN3CCN(c4ncccc4[N+](=O)[O-])CC3)no2)c1.
What is the InChIKey of 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is IEZBMYWPJWNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c22-15-16-3-1-4-17(13-16)20-14-18(24-30-20)6-8-25-9-11-26(12-10-25)21-19(27(28)29)5-2-7-23-21/h1-5,7,13-14H,6,8-12H2.
What are the key properties of 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile?
3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 69120143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).