methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C25H24FN3O4S — CID 86710001

IUPACmethyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H24FN3O4S/c1-17-3-9-22(10-4-17)34(31,32)28-12-11-19-13-23-18(14-25(19,16-28)24(30)33-2)15-27-29(23)21-7-5-20(26)6-8-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t25-/m0/s1
InChIKeyMYACVVDOVZNSTO-VWLOTQADSA-N
MW481.55 g/mol
LogP3.51
Rot. Bonds4

About methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 86710001) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
PubChem CID86710001
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Namemethyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H24FN3O4S/c1-17-3-9-22(10-4-17)34(31,32)28-12-11-19-13-23-18(14-25(19,16-28)24(30)33-2)15-27-29(23)21-7-5-20(26)6-8-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t25-/m0/s1
InChIKeyMYACVVDOVZNSTO-VWLOTQADSA-N
XLogP3.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 86710001) is methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The InChIKey is MYACVVDOVZNSTO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-17-3-9-22(10-4-17)34(31,32)28-12-11-19-13-23-18(14-25(19,16-28)24(30)33-2)15-27-29(23)21-7-5-20(26)6-8-21/h3-10,13,15H,11-12,14,16H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 86710001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).