6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one

C12H6Cl2F3N3O2 — CID 23647204

IUPAC6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21
InChIInChI=1S/C12H6Cl2F3N3O2/c1-19-11-8(10(18-19)12(15,16)17)9(21)4-2-5(13)6(14)3-7(4)20(11)22/h2-3,22H,1H3
InChIKeyHJIDQTMKQDNUPS-UHFFFAOYSA-N
MW352.10 g/mol
LogP3.45
Rot. Bonds

About 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one

6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one (PubChem CID 23647204) has the molecular formula C12H6Cl2F3N3O2 and a molecular weight of 352.10 g/mol. Its IUPAC name is 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one.

Molecular Properties

Compound Name6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one
PubChem CID23647204
Molecular FormulaC12H6Cl2F3N3O2
Molecular Weight352.10 g/mol
Exact Mass350.98
IUPAC Name6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one
SMILESCn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21
InChIInChI=1S/C12H6Cl2F3N3O2/c1-19-11-8(10(18-19)12(15,16)17)9(21)4-2-5(13)6(14)3-7(4)20(11)22/h2-3,22H,1H3
InChIKeyHJIDQTMKQDNUPS-UHFFFAOYSA-N
XLogP3.45
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one?
The IUPAC name of 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one (CID 23647204) is 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one.
What is the SMILES notation for 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one?
The canonical SMILES for 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one is Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)c(Cl)cc3n(O)c21.
What is the InChIKey of 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one?
The InChIKey is HJIDQTMKQDNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O2/c1-19-11-8(10(18-19)12(15,16)17)9(21)4-2-5(13)6(14)3-7(4)20(11)22/h2-3,22H,1H3.
What are the key properties of 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one?
6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one has a molecular weight of 352.10 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-9-hydroxy-1-methyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-4-one is sourced from PubChem (CID 23647204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).