6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C24H25N3O2S — CID 123571413

IUPAC6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCC12Cc3cnn(-c4ccccc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H25N3O2S/c1-2-24-16-19-17-25-27(21-9-5-3-6-10-21)23(19)15-20(24)13-14-26(18-24)30(28,29)22-11-7-4-8-12-22/h3-12,15,17H,2,13-14,16,18H2,1H3
InChIKeyPZSXZQNCPYDLTF-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.30
Rot. Bonds4

About 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 123571413) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID123571413
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESCCC12Cc3cnn(-c4ccccc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H25N3O2S/c1-2-24-16-19-17-25-27(21-9-5-3-6-10-21)23(19)15-20(24)13-14-26(18-24)30(28,29)22-11-7-4-8-12-22/h3-12,15,17H,2,13-14,16,18H2,1H3
InChIKeyPZSXZQNCPYDLTF-UHFFFAOYSA-N
XLogP4.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 123571413) is 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CCC12Cc3cnn(-c4ccccc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is PZSXZQNCPYDLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-2-24-16-19-17-25-27(21-9-5-3-6-10-21)23(19)15-20(24)13-14-26(18-24)30(28,29)22-11-7-4-8-12-22/h3-12,15,17H,2,13-14,16,18H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 419.55 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4a-ethyl-1-phenyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 123571413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).