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

C20H20F3N3O3S — CID 171926528

IUPAC4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESCS(=O)CCN1C=c2ccccc2=C2NN(c3ccc(C(F)(F)F)cc3)C(O)=C21.O
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
LogP1.17
Rot. Bonds4

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

4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (PubChem CID 171926528) 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-3-ol;hydrate.

Molecular Properties

Compound Name4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
PubChem CID171926528
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESCS(=O)CCN1C=c2ccccc2=C2NN(c3ccc(C(F)(F)F)cc3)C(O)=C21.O
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
XLogP1.17
TPSA87.31 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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832943
4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171925414
4-cyclopropyl-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832962
4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171923734
ethyl 2-[3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-4-yl]acetate hydroxide
CID 139832974
3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-4-one
CID 70284649
3-hydroxy-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazolin-5-one
CID 70285916
5-amino-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-3-ol
CID 70281397
2-[4-(trifluoromethyl)phenyl]-1,4-dihydrotriazolo[1,5-a]indol-3-ol;hydrate
CID 173292428
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
CID 162541798

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The IUPAC name of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (CID 171926528) is 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate.
What is the SMILES notation for 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The canonical SMILES for 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate is CS(=O)CCN1C=c2ccccc2=C2NN(c3ccc(C(F)(F)F)cc3)C(O)=C21.O.
What is the InChIKey of 4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
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-3-ol;hydrate?
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate has a molecular weight of 439.46 g/mol, XLogP of 1.17, 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-3-ol;hydrate is sourced from PubChem (CID 171926528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).