3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one

C15H11ClFN5O — CID 90031697

IUPAC3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C15H11ClFN5O/c1-9(19-20-18)13-8-21-6-5-12(16)14(21)15(23)22(13)11-4-2-3-10(17)7-11/h2-9H,1H3
InChIKeyWGZMAOSMIZWIOW-UHFFFAOYSA-N
MW331.74 g/mol
LogP4.25
Rot. Bonds3

About 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one

3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 90031697) has the molecular formula C15H11ClFN5O and a molecular weight of 331.74 g/mol. Its IUPAC name is 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
PubChem CID90031697
Molecular FormulaC15H11ClFN5O
Molecular Weight331.74 g/mol
Exact Mass331.06
IUPAC Name3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
SMILESCC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C15H11ClFN5O/c1-9(19-20-18)13-8-21-6-5-12(16)14(21)15(23)22(13)11-4-2-3-10(17)7-11/h2-9H,1H3
InChIKeyWGZMAOSMIZWIOW-UHFFFAOYSA-N
XLogP4.25
TPSA75.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one (CID 90031697) is 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one is CC(N=[N+]=[N-])c1cn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is WGZMAOSMIZWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O/c1-9(19-20-18)13-8-21-6-5-12(16)14(21)15(23)22(13)11-4-2-3-10(17)7-11/h2-9H,1H3.
What are the key properties of 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one?
3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 331.74 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 90031697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).