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

C17H13ClF3N3O — CID 91068203

IUPAC9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3ccnn3C(c3ccc(Cl)c(C(F)(F)F)c3)C12
InChIInChI=1S/C17H13ClF3N3O/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/h4-8,15-16H,1-3H2
InChIKeyGGINHNIYIHGLOM-UHFFFAOYSA-N
MW367.76 g/mol
LogP4.60
Rot. Bonds1

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

9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91068203) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID91068203
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3ccnn3C(c3ccc(Cl)c(C(F)(F)F)c3)C12
InChIInChI=1S/C17H13ClF3N3O/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/h4-8,15-16H,1-3H2
InChIKeyGGINHNIYIHGLOM-UHFFFAOYSA-N
XLogP4.60
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 91068203) is 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=Nc3ccnn3C(c3ccc(Cl)c(C(F)(F)F)c3)C12.
What is the InChIKey of 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is GGINHNIYIHGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/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/h4-8,15-16H,1-3H2.
What are the key properties of 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one?
9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 367.76 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-chloro-3-(trifluoromethyl)phenyl]-6,7,8a,9-tetrahydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91068203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).