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

C18H16F3N3O — CID 91012577

IUPAC7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3cc(F)c(F)c(F)c3)C2C1=O
InChIInChI=1S/C18H16F3N3O/c1-18(2)5-3-12-14(17(18)25)16(24-13(23-12)4-6-22-24)9-7-10(19)15(21)11(20)8-9/h4,6-8,14,16H,3,5H2,1-2H3
InChIKeyHGDQRXBEPPRDHR-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.98
Rot. Bonds1

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

7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 91012577) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID91012577
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CCC2=Nc3ccnn3C(c3cc(F)c(F)c(F)c3)C2C1=O
InChIInChI=1S/C18H16F3N3O/c1-18(2)5-3-12-14(17(18)25)16(24-13(23-12)4-6-22-24)9-7-10(19)15(21)11(20)8-9/h4,6-8,14,16H,3,5H2,1-2H3
InChIKeyHGDQRXBEPPRDHR-UHFFFAOYSA-N
XLogP3.98
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 91012577) is 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CCC2=Nc3ccnn3C(c3cc(F)c(F)c(F)c3)C2C1=O.
What is the InChIKey of 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is HGDQRXBEPPRDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-18(2)5-3-12-14(17(18)25)16(24-13(23-12)4-6-22-24)9-7-10(19)15(21)11(20)8-9/h4,6-8,14,16H,3,5H2,1-2H3.
What are the key properties of 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 347.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-9-(3,4,5-trifluorophenyl)-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 91012577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).