9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

C19H17F4N3O — CID 91145979

IUPAC9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(C(F)(F)F)c(F)c3)C2C1=O
InChIInChI=1S/C19H17F4N3O/c1-18(2)7-5-13-15(17(18)27)16(26-14(25-13)6-8-24-26)10-3-4-11(12(20)9-10)19(21,22)23/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyCIQUHENWHIIFFX-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.72
Rot. Bonds1

About 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91145979) has the molecular formula C19H17F4N3O and a molecular weight of 379.36 g/mol. Its IUPAC name is 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID91145979
Molecular FormulaC19H17F4N3O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3ccc(C(F)(F)F)c(F)c3)C2C1=O
InChIInChI=1S/C19H17F4N3O/c1-18(2)7-5-13-15(17(18)27)16(26-14(25-13)6-8-24-26)10-3-4-11(12(20)9-10)19(21,22)23/h3-4,6,8-9,15-16H,5,7H2,1-2H3
InChIKeyCIQUHENWHIIFFX-UHFFFAOYSA-N
XLogP4.72
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 91145979) is 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CCC2=Nc3ccnn3C(c3ccc(C(F)(F)F)c(F)c3)C2C1=O.
What is the InChIKey of 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is CIQUHENWHIIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O/c1-18(2)7-5-13-15(17(18)27)16(26-14(25-13)6-8-24-26)10-3-4-11(12(20)9-10)19(21,22)23/h3-4,6,8-9,15-16H,5,7H2,1-2H3.
What are the key properties of 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 379.36 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91145979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).