5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one

C12H12FN3O — CID 163566575

IUPAC5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C=C(C2=C(F)C=CCC2)NC2CC=NN12
InChIInChI=1S/C12H12FN3O/c13-9-4-2-1-3-8(9)10-7-12(17)16-11(15-10)5-6-14-16/h2,4,6-7,11,15H,1,3,5H2
InChIKeyFVSODGXHOAQXHG-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.59
Rot. Bonds1

About 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one

5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 163566575) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID163566575
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C=C(C2=C(F)C=CCC2)NC2CC=NN12
InChIInChI=1S/C12H12FN3O/c13-9-4-2-1-3-8(9)10-7-12(17)16-11(15-10)5-6-14-16/h2,4,6-7,11,15H,1,3,5H2
InChIKeyFVSODGXHOAQXHG-UHFFFAOYSA-N
XLogP1.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one (CID 163566575) is 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one is O=C1C=C(C2=C(F)C=CCC2)NC2CC=NN12.
What is the InChIKey of 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FVSODGXHOAQXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-9-4-2-1-3-8(9)10-7-12(17)16-11(15-10)5-6-14-16/h2,4,6-7,11,15H,1,3,5H2.
What are the key properties of 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 233.25 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 163566575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).