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

C20H18FN5O2S — CID 164560785

IUPAC1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
SMILESCn1cc(S(=O)(=O)N2CCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2)cn1
InChIInChI=1S/C20H18FN5O2S/c1-24-13-19(11-22-24)29(27,28)25-7-6-14-9-20-15(8-16(14)12-25)10-23-26(20)18-4-2-17(21)3-5-18/h2-5,8-11,13H,6-7,12H2,1H3
InChIKeyDNRMFOYOTGHVGA-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.65
Rot. Bonds3

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

1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline (PubChem CID 164560785) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
PubChem CID164560785
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline
SMILESCn1cc(S(=O)(=O)N2CCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2)cn1
InChIInChI=1S/C20H18FN5O2S/c1-24-13-19(11-22-24)29(27,28)25-7-6-14-9-20-15(8-16(14)12-25)10-23-26(20)18-4-2-17(21)3-5-18/h2-5,8-11,13H,6-7,12H2,1H3
InChIKeyDNRMFOYOTGHVGA-UHFFFAOYSA-N
XLogP2.65
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Ethyl-8-(4-Ethylphenyl)-5-Methyl-1,5-Dihydropyrazolo[4,3-C][2,1]benzothiazine 4,4-Dioxide
CID 71578921
2-[4-[4-(1-Methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-1,2-thiazolidine 1,1-dioxide
CID 118660623
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 46831700
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 46831957
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46831958
N-ethyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
CID 46832233
4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 46832234
N-butyl-4-[1-(4-fluorophenyl)indazol-5-yl]-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
CID 46832236
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 46832237
4-[1-(4-fluorophenyl)indazol-5-yl]-N-methyl-N-phenyl-3-(trifluoromethyl)benzenesulfonamide
CID 46832511
8-(4-Ethylphenyl)-1,5-dimethylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
CID 71567006
6-[[6-(1-Methylpyrazol-4-yl)indazol-1-yl]methyl]quinoline
CID 71739682

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline (CID 164560785) is 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline is Cn1cc(S(=O)(=O)N2CCc3cc4c(cnn4-c4ccc(F)cc4)cc3C2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
The InChIKey is DNRMFOYOTGHVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-24-13-19(11-22-24)29(27,28)25-7-6-14-9-20-15(8-16(14)12-25)10-23-26(20)18-4-2-17(21)3-5-18/h2-5,8-11,13H,6-7,12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline?
1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline has a molecular weight of 411.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-7,8-dihydro-5H-pyrazolo[3,4-g]isoquinoline is sourced from PubChem (CID 164560785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).