3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C17H15N5O4 — CID 90636574

IUPAC3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H15N5O4/c18-10-15-17(20-7-6-19-15)26-14-5-8-21(11-14)16(23)9-12-1-3-13(4-2-12)22(24)25/h1-4,6-7,14H,5,8-9,11H2
InChIKeyLIVYTDPFVISYRA-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.48
Rot. Bonds5

About 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636574) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636574
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1OC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H15N5O4/c18-10-15-17(20-7-6-19-15)26-14-5-8-21(11-14)16(23)9-12-1-3-13(4-2-12)22(24)25/h1-4,6-7,14H,5,8-9,11H2
InChIKeyLIVYTDPFVISYRA-UHFFFAOYSA-N
XLogP1.48
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.48
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 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636574) is 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1OC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is LIVYTDPFVISYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c18-10-15-17(20-7-6-19-15)26-14-5-8-21(11-14)16(23)9-12-1-3-13(4-2-12)22(24)25/h1-4,6-7,14H,5,8-9,11H2.
What are the key properties of 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 353.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-nitrophenyl)acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).