2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde

C15H9F4N3O2 — CID 129227576

IUPAC2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde
SMILESO=CCn1ccn2ncc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C15H9F4N3O2/c16-12-2-1-9(7-11(12)15(17,18)19)10-8-20-22-4-3-21(5-6-23)14(24)13(10)22/h1-4,6-8H,5H2
InChIKeyMZZYYWFIOZFNBQ-UHFFFAOYSA-N
MW339.25 g/mol
LogP2.52
Rot. Bonds3

About 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde

2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde (PubChem CID 129227576) has the molecular formula C15H9F4N3O2 and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde
PubChem CID129227576
Molecular FormulaC15H9F4N3O2
Molecular Weight339.25 g/mol
Exact Mass339.06
IUPAC Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde
SMILESO=CCn1ccn2ncc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C15H9F4N3O2/c16-12-2-1-9(7-11(12)15(17,18)19)10-8-20-22-4-3-21(5-6-23)14(24)13(10)22/h1-4,6-8H,5H2
InChIKeyMZZYYWFIOZFNBQ-UHFFFAOYSA-N
XLogP2.52
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde?
The IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde (CID 129227576) is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde is O=CCn1ccn2ncc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O.
What is the InChIKey of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde?
The InChIKey is MZZYYWFIOZFNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O2/c16-12-2-1-9(7-11(12)15(17,18)19)10-8-20-22-4-3-21(5-6-23)14(24)13(10)22/h1-4,6-8H,5H2.
What are the key properties of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde?
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde has a molecular weight of 339.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetaldehyde is sourced from PubChem (CID 129227576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).