ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide

C21H20F3N3O4 — CID 139832974

IUPACethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
SMILESCCOC(=O)CN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C21H18F3N3O3.H2O/c1-2-30-17(28)12-26-11-13-5-3-4-6-16(13)18-19(26)20(29)27(25-18)15-9-7-14(8-10-15)21(22,23)24;/h3-11,25,29H,2,12H2,1H3;1H2
InChIKeyCRVSEQIRJPWAQK-UHFFFAOYSA-N
MW435.40 g/mol
LogP0.98
Rot. Bonds4

About ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide

ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide (PubChem CID 139832974) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
PubChem CID139832974
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
SMILESCCOC(=O)CN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-]
InChIInChI=1S/C21H18F3N3O3.H2O/c1-2-30-17(28)12-26-11-13-5-3-4-6-16(13)18-19(26)20(29)27(25-18)15-9-7-14(8-10-15)21(22,23)24;/h3-11,25,29H,2,12H2,1H3;1H2
InChIKeyCRVSEQIRJPWAQK-UHFFFAOYSA-N
XLogP0.98
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
7-fluoro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832951
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171926528
ethyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]thiochromeno[4,3-c]pyrazol-4-yl]acetate
CID 67871079
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
CID 162600200
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl 5-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,2-oxazole-4-carboxylate
CID 67840056
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide?
The IUPAC name of ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide (CID 139832974) is ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide.
What is the SMILES notation for ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide?
The canonical SMILES for ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide is CCOC(=O)CN1C=c2ccccc2=C2[NH2+]N(c3ccc(C(F)(F)F)cc3)C(O)=C21.[OH-].
What is the InChIKey of ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide?
The InChIKey is CRVSEQIRJPWAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3.H2O/c1-2-30-17(28)12-26-11-13-5-3-4-6-16(13)18-19(26)20(29)27(25-18)15-9-7-14(8-10-15)21(22,23)24;/h3-11,25,29H,2,12H2,1H3;1H2.
What are the key properties of ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide?
ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide has a molecular weight of 435.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide is sourced from PubChem (CID 139832974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).