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

C20H20F3N3O3S — CID 139832966

IUPAC4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESCS(=O)CCN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C20H18F3N3O2S.H2O/c1-29(28)11-10-25-12-13-4-2-3-5-16(13)17-18(25)19(27)26(24-17)15-8-6-14(7-9-15)20(21,22)23;/h2-9,12,24,27H,10-11H2,1H3;1H2
InChIKeyCWOUJXKTQGKELJ-UHFFFAOYSA-N
MW439.46 g/mol
LogP0.79
Rot. Bonds4

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

4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (PubChem CID 139832966) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.

Molecular Properties

Compound Name4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
PubChem CID139832966
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESCS(=O)CCN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C20H18F3N3O2S.H2O/c1-29(28)11-10-25-12-13-4-2-3-5-16(13)17-18(25)19(27)26(24-17)15-8-6-14(7-9-15)20(21,22)23;/h2-9,12,24,27H,10-11H2,1H3;1H2
InChIKeyCWOUJXKTQGKELJ-UHFFFAOYSA-N
XLogP0.79
TPSA90.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
CID 139832974
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171926528
7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832951
4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832949
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832943
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrazolo[3,4-f][1,7]naphthyridin-1-ium-3-one hydroxide
CID 140994554
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
4-cyclopropyl-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832962
3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-4-one
CID 70284649
4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171925414
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]hexanamide
CID 46087835

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The IUPAC name of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (CID 139832966) is 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.
What is the SMILES notation for 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The canonical SMILES for 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is CS(=O)CCN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-].
What is the InChIKey of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The InChIKey is CWOUJXKTQGKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S.H2O/c1-29(28)11-10-25-12-13-4-2-3-5-16(13)17-18(25)19(27)26(24-17)15-8-6-14(7-9-15)20(21,22)23;/h2-9,12,24,27H,10-11H2,1H3;1H2.
What are the key properties of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide has a molecular weight of 439.46 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is sourced from PubChem (CID 139832966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).