[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium

C24H25FN3OS+ — CID 147831002

IUPAC[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
SMILESCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+]c1ccccc1)C2
InChIInChI=1S/C24H24FN3OS/c1-29-17-24-14-18-15-26-28(21-9-7-20(25)8-10-21)23(18)13-19(24)11-12-27(16-24)30-22-5-3-2-4-6-22/h2-10,13,15H,11-12,14,16-17H2,1H3/p+1/t24-/m1/s1
InChIKeyHRCBQKMULAJDKQ-XMMPIXPASA-O
MW422.55 g/mol
LogP4.08
Rot. Bonds5

About [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium

[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium (PubChem CID 147831002) has the molecular formula C24H25FN3OS+ and a molecular weight of 422.55 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
PubChem CID147831002
Molecular FormulaC24H25FN3OS+
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium
SMILESCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+]c1ccccc1)C2
InChIInChI=1S/C24H24FN3OS/c1-29-17-24-14-18-15-26-28(21-9-7-20(25)8-10-21)23(18)13-19(24)11-12-27(16-24)30-22-5-3-2-4-6-22/h2-10,13,15H,11-12,14,16-17H2,1H3/p+1/t24-/m1/s1
InChIKeyHRCBQKMULAJDKQ-XMMPIXPASA-O
XLogP4.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium (CID 147831002) is [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium is COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN([SH+]c1ccccc1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium?
The InChIKey is HRCBQKMULAJDKQ-XMMPIXPASA-O. The full InChI is InChI=1S/C24H24FN3OS/c1-29-17-24-14-18-15-26-28(21-9-7-20(25)8-10-21)23(18)13-19(24)11-12-27(16-24)30-22-5-3-2-4-6-22/h2-10,13,15H,11-12,14,16-17H2,1H3/p+1/t24-/m1/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium?
[(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium has a molecular weight of 422.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-4a-(methoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]-phenylsulfanium is sourced from PubChem (CID 147831002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).