4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide

C17H15F3N4O2 — CID 140994554

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide
SMILESCN1C=C2NC=CC=C2C2=C1C(=O)N(c1ccc(C(F)(F)F)cc1)[NH2+]2.[OH-]
InChIInChI=1S/C17H13F3N4O.H2O/c1-23-9-13-12(3-2-8-21-13)14-15(23)16(25)24(22-14)11-6-4-10(5-7-11)17(18,19)20;/h2-9,21-22H,1H3;1H2
InChIKeyQGEPWSPMYARPKZ-UHFFFAOYSA-N
MW364.33 g/mol
LogP1.40
Rot. Bonds1

About 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide

4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide (PubChem CID 140994554) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide
PubChem CID140994554
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide
SMILESCN1C=C2NC=CC=C2C2=C1C(=O)N(c1ccc(C(F)(F)F)cc1)[NH2+]2.[OH-]
InChIInChI=1S/C17H13F3N4O.H2O/c1-23-9-13-12(3-2-8-21-13)14-15(23)16(25)24(22-14)11-6-4-10(5-7-11)17(18,19)20;/h2-9,21-22H,1H3;1H2
InChIKeyQGEPWSPMYARPKZ-UHFFFAOYSA-N
XLogP1.40
TPSA82.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
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4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832966
ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
CID 139832974
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4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione
CID 12904385
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 58016522
5-methyl-1-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 137353586
4-[4-(trifluoromethyl)phenyl]thiomorpholin-2-one
CID 173168295
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
1-methyl-2-(1,1,2,2,2-pentafluoroethyl)-3-[4-(trifluoromethyl)phenyl]-1,3,2-diazaphosphetidin-4-one
CID 23414782
4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
CID 157022470

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide (CID 140994554) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide is CN1C=C2NC=CC=C2C2=C1C(=O)N(c1ccc(C(F)(F)F)cc1)[NH2+]2.[OH-].
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide?
The InChIKey is QGEPWSPMYARPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O.H2O/c1-23-9-13-12(3-2-8-21-13)14-15(23)16(25)24(22-14)11-6-4-10(5-7-11)17(18,19)20;/h2-9,21-22H,1H3;1H2.
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide?
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide has a molecular weight of 364.33 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide is sourced from PubChem (CID 140994554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).