5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one

C20H21FN4O2 — CID 123852327

IUPAC5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one
SMILESC=C(C=CC(F)=CC)C(=O)N1CCn2nc(OCc3ccccn3)cc2C1
InChIInChI=1S/C20H21FN4O2/c1-3-16(21)8-7-15(2)20(26)24-10-11-25-18(13-24)12-19(23-25)27-14-17-6-4-5-9-22-17/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyWTWHUFVQEJNHLC-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.18
Rot. Bonds6

About 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one

5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one (PubChem CID 123852327) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one.

Molecular Properties

Compound Name5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one
PubChem CID123852327
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one
SMILESC=C(C=CC(F)=CC)C(=O)N1CCn2nc(OCc3ccccn3)cc2C1
InChIInChI=1S/C20H21FN4O2/c1-3-16(21)8-7-15(2)20(26)24-10-11-25-18(13-24)12-19(23-25)27-14-17-6-4-5-9-22-17/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyWTWHUFVQEJNHLC-UHFFFAOYSA-N
XLogP3.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one?
The IUPAC name of 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one (CID 123852327) is 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one.
What is the SMILES notation for 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one?
The canonical SMILES for 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one is C=C(C=CC(F)=CC)C(=O)N1CCn2nc(OCc3ccccn3)cc2C1.
What is the InChIKey of 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one?
The InChIKey is WTWHUFVQEJNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-3-16(21)8-7-15(2)20(26)24-10-11-25-18(13-24)12-19(23-25)27-14-17-6-4-5-9-22-17/h3-9,12H,2,10-11,13-14H2,1H3.
What are the key properties of 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one?
5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one has a molecular weight of 368.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylidene-1-[2-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]hepta-3,5-dien-1-one is sourced from PubChem (CID 123852327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).