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

C29H25F2N3S — CID 143108663

IUPAC1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Sc2ccccc2)C3)cc1
InChIInChI=1S/C29H25F2N3S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(26-12-10-25(31)11-13-26)28(22)16-23(29)14-15-33(20-29)35-27-4-2-1-3-5-27/h1-13,16,19H,14-15,17-18,20H2
InChIKeyWGGXXXLJQYNJFE-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.73
Rot. Bonds5

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

1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 143108663) has the molecular formula C29H25F2N3S and a molecular weight of 485.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID143108663
Molecular FormulaC29H25F2N3S
Molecular Weight485.60 g/mol
Exact Mass485.17
IUPAC Name1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Sc2ccccc2)C3)cc1
InChIInChI=1S/C29H25F2N3S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(26-12-10-25(31)11-13-26)28(22)16-23(29)14-15-33(20-29)35-27-4-2-1-3-5-27/h1-13,16,19H,14-15,17-18,20H2
InChIKeyWGGXXXLJQYNJFE-UHFFFAOYSA-N
XLogP6.73
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 143108663) is 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Sc2ccccc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is WGGXXXLJQYNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3S/c30-24-8-6-21(7-9-24)17-29-18-22-19-32-34(26-12-10-25(31)11-13-26)28(22)16-23(29)14-15-33(20-29)35-27-4-2-1-3-5-27/h1-13,16,19H,14-15,17-18,20H2.
What are the key properties of 1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 485.60 g/mol, XLogP of 6.73, 5 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-phenylsulfanyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 143108663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).