9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one

C17H13F4N3O — CID 135432980

IUPAC9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(F)c(C(F)(F)F)c1)n1nccc1N2
InChIInChI=1S/C17H13F4N3O/c18-11-5-4-9(8-10(11)17(19,20)21)16-15-12(2-1-3-13(15)25)23-14-6-7-22-24(14)16/h4-8,16,23H,1-3H2
InChIKeyZYIKPYWMQAPQDN-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.06
Rot. Bonds1

About 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one

9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 135432980) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID135432980
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(F)c(C(F)(F)F)c1)n1nccc1N2
InChIInChI=1S/C17H13F4N3O/c18-11-5-4-9(8-10(11)17(19,20)21)16-15-12(2-1-3-13(15)25)23-14-6-7-22-24(14)16/h4-8,16,23H,1-3H2
InChIKeyZYIKPYWMQAPQDN-UHFFFAOYSA-N
XLogP4.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (CID 135432980) is 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(F)c(C(F)(F)F)c1)n1nccc1N2.
What is the InChIKey of 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZYIKPYWMQAPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c18-11-5-4-9(8-10(11)17(19,20)21)16-15-12(2-1-3-13(15)25)23-14-6-7-22-24(14)16/h4-8,16,23H,1-3H2.
What are the key properties of 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 351.30 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135432980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).