1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H23F2N3O2S — CID 11547009

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H23F2N3O2S/c1-32(30,31)28-11-10-19-12-23-18(15-27-29(23)22-8-6-21(26)7-9-22)14-24(19,16-28)13-17-2-4-20(25)5-3-17/h2-9,12,15H,10-11,13-14,16H2,1H3
InChIKeyNREUMSHNGGUBBO-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11547009) has the molecular formula C24H23F2N3O2S and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11547009
Molecular FormulaC24H23F2N3O2S
Molecular Weight455.53 g/mol
Exact Mass455.15
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H23F2N3O2S/c1-32(30,31)28-11-10-19-12-23-18(15-27-29(23)22-8-6-21(26)7-9-22)14-24(19,16-28)13-17-2-4-20(25)5-3-17/h2-9,12,15H,10-11,13-14,16H2,1H3
InChIKeyNREUMSHNGGUBBO-UHFFFAOYSA-N
XLogP3.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11547009) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CS(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is NREUMSHNGGUBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S/c1-32(30,31)28-11-10-19-12-23-18(15-27-29(23)22-8-6-21(26)7-9-22)14-24(19,16-28)13-17-2-4-20(25)5-3-17/h2-9,12,15H,10-11,13-14,16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 455.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11547009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).