dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate

C24H21F5N2O5 — CID 71602182

IUPACdimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2c3ccccc3CCN2N(C(=O)c2ccccc2)[C@@H]1C(F)(F)C(F)(F)F
InChIInChI=1S/C24H21F5N2O5/c1-35-20(33)22(21(34)36-2)17-16-11-7-6-8-14(16)12-13-30(17)31(18(32)15-9-4-3-5-10-15)19(22)23(25,26)24(27,28)29/h3-11,17,19H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyDTIZJABXPZERBU-HKUYNNGSSA-N
MW512.43 g/mol
LogP3.56
Rot. Bonds4

About dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate

dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate (PubChem CID 71602182) has the molecular formula C24H21F5N2O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate
PubChem CID71602182
Molecular FormulaC24H21F5N2O5
Molecular Weight512.43 g/mol
Exact Mass512.14
IUPAC Namedimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2c3ccccc3CCN2N(C(=O)c2ccccc2)[C@@H]1C(F)(F)C(F)(F)F
InChIInChI=1S/C24H21F5N2O5/c1-35-20(33)22(21(34)36-2)17-16-11-7-6-8-14(16)12-13-30(17)31(18(32)15-9-4-3-5-10-15)19(22)23(25,26)24(27,28)29/h3-11,17,19H,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyDTIZJABXPZERBU-HKUYNNGSSA-N
XLogP3.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate (CID 71602182) is dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]2c3ccccc3CCN2N(C(=O)c2ccccc2)[C@@H]1C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate?
The InChIKey is DTIZJABXPZERBU-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H21F5N2O5/c1-35-20(33)22(21(34)36-2)17-16-11-7-6-8-14(16)12-13-30(17)31(18(32)15-9-4-3-5-10-15)19(22)23(25,26)24(27,28)29/h3-11,17,19H,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate?
dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate has a molecular weight of 512.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,10bS)-3-benzoyl-2-(1,1,2,2,2-pentafluoroethyl)-2,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 71602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).