1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone

C17H19F3N2O2S — CID 7343203

About 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone

1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone (PubChem CID 7343203) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
• PubChem CID: 7343203
• Molecular Formula: C17H19F3N2O2S
• Molecular Weight: 372.41 g/mol
• Exact Mass: 372.11
• IUPAC Name: 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
• SMILES: O=C(CSCc1ccccc1)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2S/c18-17(19,20)16(24)13-8-4-5-9-14(13)21-22(16)15(23)11-25-10-12-6-2-1-3-7-12/h1-3,6-7,13,24H,4-5,8-11H2/t13-,16+/m1/s1
• InChIKey: QHSLZTTVFRCVMZ-CJNGLKHVSA-N
• XLogP: 3.56
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone?

The IUPAC name of 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone (CID 7343203) is 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone.

What is the SMILES notation for 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone?

The canonical SMILES for 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone is O=C(CSCc1ccccc1)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F.

What is the InChIKey of 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone?

The InChIKey is QHSLZTTVFRCVMZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c18-17(19,20)16(24)13-8-4-5-9-14(13)21-22(16)15(23)11-25-10-12-6-2-1-3-7-12/h1-3,6-7,13,24H,4-5,8-11H2/t13-,16+/m1/s1.

What are the key properties of 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone?

1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone has a molecular weight of 372.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone is sourced from PubChem (CID 7343203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).