[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone

C26H23N3O — CID 7428411

IUPAC[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C26H23N3O/c30-26(23-16-7-8-17-27-23)29-25(20-12-5-2-6-13-20)22-15-9-14-21(24(22)28-29)18-19-10-3-1-4-11-19/h1-8,10-13,16-18,22,25H,9,14-15H2/b21-18+/t22-,25-/m1/s1
InChIKeyZOKMSTXFTQPELT-BRUVHAAISA-N
MW393.49 g/mol
LogP5.52
Rot. Bonds3

About [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone

[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone (PubChem CID 7428411) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
PubChem CID7428411
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C26H23N3O/c30-26(23-16-7-8-17-27-23)29-25(20-12-5-2-6-13-20)22-15-9-14-21(24(22)28-29)18-19-10-3-1-4-11-19/h1-8,10-13,16-18,22,25H,9,14-15H2/b21-18+/t22-,25-/m1/s1
InChIKeyZOKMSTXFTQPELT-BRUVHAAISA-N
XLogP5.52
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone (CID 7428411) is [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is ZOKMSTXFTQPELT-BRUVHAAISA-N. The full InChI is InChI=1S/C26H23N3O/c30-26(23-16-7-8-17-27-23)29-25(20-12-5-2-6-13-20)22-15-9-14-21(24(22)28-29)18-19-10-3-1-4-11-19/h1-8,10-13,16-18,22,25H,9,14-15H2/b21-18+/t22-,25-/m1/s1.
What are the key properties of [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 393.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 7428411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).