[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone

C27H23ClN2O — CID 6512793

About [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone

[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone (PubChem CID 6512793) has the molecular formula C27H23ClN2O and a molecular weight of 426.95 g/mol. Its IUPAC name is [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
• PubChem CID: 6512793
• Molecular Formula: C27H23ClN2O
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.15
• IUPAC Name: [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
• SMILES: O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
• InChI: InChI=1S/C27H23ClN2O/c28-23-15-7-14-22(18-23)27(31)30-26(20-11-5-2-6-12-20)24-16-8-13-21(25(24)29-30)17-19-9-3-1-4-10-19/h1-7,9-12,14-15,17-18,24,26H,8,13,16H2/b21-17+
• InChIKey: USYJKVNHOFDTJT-HEHNFIMWSA-N
• XLogP: 6.78
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone?

The IUPAC name of [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone (CID 6512793) is [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone.

What is the SMILES notation for [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone?

The canonical SMILES for [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1.

What is the InChIKey of [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone?

The InChIKey is USYJKVNHOFDTJT-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H23ClN2O/c28-23-15-7-14-22(18-23)27(31)30-26(20-11-5-2-6-12-20)24-16-8-13-21(25(24)29-30)17-19-9-3-1-4-10-19/h1-7,9-12,14-15,17-18,24,26H,8,13,16H2/b21-17+.

What are the key properties of [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone?

[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone has a molecular weight of 426.95 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 6512793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).