3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

C13H10F3N3O — CID 155111053

IUPAC3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1ccn2ncc(C3=CC(C(F)(F)F)=CCC3)c2[nH]1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-3-1-2-8(6-9)10-7-17-19-5-4-11(20)18-12(10)19/h3-7H,1-2H2,(H,18,20)
InChIKeyIVKJWOUXQHUGQO-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.69
Rot. Bonds1

About 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 155111053) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID155111053
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1ccn2ncc(C3=CC(C(F)(F)F)=CCC3)c2[nH]1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-3-1-2-8(6-9)10-7-17-19-5-4-11(20)18-12(10)19/h3-7H,1-2H2,(H,18,20)
InChIKeyIVKJWOUXQHUGQO-UHFFFAOYSA-N
XLogP2.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 155111053) is 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1ccn2ncc(C3=CC(C(F)(F)F)=CCC3)c2[nH]1.
What is the InChIKey of 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is IVKJWOUXQHUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)9-3-1-2-8(6-9)10-7-17-19-5-4-11(20)18-12(10)19/h3-7H,1-2H2,(H,18,20).
What are the key properties of 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 281.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 155111053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).