1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol

C17H15F6N3O2 — CID 15890649

IUPAC1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESCC(C)(C)n1nc2c(cc(C(O)(O)C(F)(F)F)c3cccnc32)c1C(F)(F)F
InChIInChI=1S/C17H15F6N3O2/c1-14(2,3)26-13(16(18,19)20)9-7-10(15(27,28)17(21,22)23)8-5-4-6-24-11(8)12(9)25-26/h4-7,27-28H,1-3H3
InChIKeyLOXDAQRBRRBOMU-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.06
Rot. Bonds1

About 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol

1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol (PubChem CID 15890649) has the molecular formula C17H15F6N3O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol
PubChem CID15890649
Molecular FormulaC17H15F6N3O2
Molecular Weight407.31 g/mol
Exact Mass407.11
IUPAC Name1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESCC(C)(C)n1nc2c(cc(C(O)(O)C(F)(F)F)c3cccnc32)c1C(F)(F)F
InChIInChI=1S/C17H15F6N3O2/c1-14(2,3)26-13(16(18,19)20)9-7-10(15(27,28)17(21,22)23)8-5-4-6-24-11(8)12(9)25-26/h4-7,27-28H,1-3H3
InChIKeyLOXDAQRBRRBOMU-UHFFFAOYSA-N
XLogP4.06
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol
CID 101473222
2-(8-aminoquinolin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11243823
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
CID 171983224
1,1,1-trifluoro-2-(2-methyl-3-pyridinyl)propan-2-ol
CID 127017192
1-(3-fluorophenyl)-1-quinolin-8-ylethanol
CID 81216618
5,8-ditert-butylquinoline;ethane
CID 142102448
5-nitroso-8-(trifluoromethyl)quinolin-6-ol
CID 15279328
2-(5-bromoquinolin-8-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 121303156
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
CID 146379193
7-fluoro-8-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-5-amine
CID 83164479
2-methyl-3-(trifluoromethyl)pyridine
CID 14761443
5-[2-(trifluoromethyl)phenyl]sulfonylquinolin-8-ol
CID 122441904

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol (CID 15890649) is 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol is CC(C)(C)n1nc2c(cc(C(O)(O)C(F)(F)F)c3cccnc32)c1C(F)(F)F.
What is the InChIKey of 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is LOXDAQRBRRBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O2/c1-14(2,3)26-13(16(18,19)20)9-7-10(15(27,28)17(21,22)23)8-5-4-6-24-11(8)12(9)25-26/h4-7,27-28H,1-3H3.
What are the key properties of 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol?
1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 407.31 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 15890649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).