7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide

C18H15F4N3O2 — CID 139832951

IUPAC7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESCN1C=c2cc(F)ccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C18H13F4N3O.H2O/c1-24-9-10-8-12(19)4-7-14(10)15-16(24)17(26)25(23-15)13-5-2-11(3-6-13)18(20,21)22;/h2-9,23,26H,1H3;1H2
InChIKeyLNARHFZHSCYKQV-UHFFFAOYSA-N
MW381.33 g/mol
LogP1.18
Rot. Bonds1

About 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide

7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (PubChem CID 139832951) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.

Molecular Properties

Compound Name7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
PubChem CID139832951
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESCN1C=c2cc(F)ccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C18H13F4N3O.H2O/c1-24-9-10-8-12(19)4-7-14(10)15-16(24)17(26)25(23-15)13-5-2-11(3-6-13)18(20,21)22;/h2-9,23,26H,1H3;1H2
InChIKeyLNARHFZHSCYKQV-UHFFFAOYSA-N
XLogP1.18
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832966
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide
CID 140994554
4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832949
1-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 62787435
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171926528
4,5-diiodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole
CID 67133119
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832943
4-(trifluoromethyl)(18F)phenol
CID 71660610
2-ethyl-6-fluoro-1-[1-[4-(trifluoromethyl)phenyl]-2H-pyrimidin-2-yl]benzimidazole
CID 154440587
5-fluoro-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 63065466
6-fluoro-2-methyl-1-[1-[4-(trifluoromethyl)phenyl]-2H-1,2,4-triazin-5-yl]benzimidazole
CID 154320046
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The IUPAC name of 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (CID 139832951) is 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.
What is the SMILES notation for 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The canonical SMILES for 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is CN1C=c2cc(F)ccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-].
What is the InChIKey of 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The InChIKey is LNARHFZHSCYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O.H2O/c1-24-9-10-8-12(19)4-7-14(10)15-16(24)17(26)25(23-15)13-5-2-11(3-6-13)18(20,21)22;/h2-9,23,26H,1H3;1H2.
What are the key properties of 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide has a molecular weight of 381.33 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is sourced from PubChem (CID 139832951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).