1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline

C23H17F4N3O2S — CID 171446354

IUPAC1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2cc3c(cnn3-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C23H17F4N3O2S/c24-19-3-5-20(6-4-19)30-22-12-15-9-10-29(14-17(15)11-16(22)13-28-30)33(31,32)21-7-1-18(2-8-21)23(25,26)27/h1-8,11-13H,9-10,14H2
InChIKeyHTROULCJEYYKFT-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.93
Rot. Bonds3

About 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline

1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline (PubChem CID 171446354) has the molecular formula C23H17F4N3O2S and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
PubChem CID171446354
Molecular FormulaC23H17F4N3O2S
Molecular Weight475.47 g/mol
Exact Mass475.10
IUPAC Name1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2cc3c(cnn3-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C23H17F4N3O2S/c24-19-3-5-20(6-4-19)30-22-12-15-9-10-29(14-17(15)11-16(22)13-28-30)33(31,32)21-7-1-18(2-8-21)23(25,26)27/h1-8,11-13H,9-10,14H2
InChIKeyHTROULCJEYYKFT-UHFFFAOYSA-N
XLogP4.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-5,7,8,9-tetrahydrocyclohepta[f]indazol-6-one
CID 86722325
8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843
(S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol
CID 126495895
2-oxo-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxamide
CID 66780126
5-bromo-1-(4-fluorophenyl)-6-(trifluoromethyl)indazole
CID 168813334
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
CID 168813023
1-[4-(trifluoromethyl)phenyl]indazol-5-amine
CID 83414547
4-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
CID 168961624
methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092338
[3-(4-fluorophenyl)imidazol-4-yl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24515294
6-(4-fluorophenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61045177
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline (CID 171446354) is 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2cc3c(cnn3-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The InChIKey is HTROULCJEYYKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O2S/c24-19-3-5-20(6-4-19)30-22-12-15-9-10-29(14-17(15)11-16(22)13-28-30)33(31,32)21-7-1-18(2-8-21)23(25,26)27/h1-8,11-13H,9-10,14H2.
What are the key properties of 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline has a molecular weight of 475.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline is sourced from PubChem (CID 171446354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).