4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C125H136F7N13O6 — CID 159360823

About 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 159360823) has the molecular formula C125H136F7N13O6 and a molecular weight of 2049.53 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• PubChem CID: 159360823
• Molecular Formula: C125H136F7N13O6
• Molecular Weight: 2049.53 g/mol
• Exact Mass: 2048.06
• IUPAC Name: 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• SMILES: Cc1[nH]nc2c1C(c1cccc(F)c1C)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cnccc1C(F)(F)F)C1=C(C2)CC(C)(C)CC1=O.Cc1cc(F)ccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccc(F)cc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccc(F)cc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
• InChI: InChI=1S/4C21H23FN2O.C21H24N2O.C20H20F3N3O/c1-11-7-14(22)5-6-15(11)20-18-12(2)23-24-16(18)8-13-9-21(3,4)10-17(25)19(13)20;2*1-11-5-6-14(22)8-15(11)20-18-12(2)23-24-16(18)7-13-9-21(3,4)10-17(25)19(13)20;1-11-14(6-5-7-15(11)22)20-18-12(2)23-24-16(18)8-13-9-21(3,4)10-17(25)19(13)20;1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20;1-10-16-14(26-25-10)6-11-7-19(2,3)8-15(27)17(11)18(16)12-9-24-5-4-13(12)20(21,22)23/h5-7,20H,8-10H2,1-4H3,(H,23,24);2*5-6,8,20H,7,9-10H2,1-4H3,(H,23,24);5-7,20H,8-10H2,1-4H3,(H,23,24);5-8,20H,9-11H2,1-4H3,(H,22,23);4-5,9,18H,6-8H2,1-3H3,(H,25,26)
• InChIKey: LINDFHMJHQRHRA-UHFFFAOYSA-N
• XLogP: 27.06
• TPSA: 287.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.53
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The IUPAC name of 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 159360823) is 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

What is the SMILES notation for 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The canonical SMILES for 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(c1cccc(F)c1C)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cnccc1C(F)(F)F)C1=C(C2)CC(C)(C)CC1=O.Cc1cc(F)ccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccc(F)cc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccc(F)cc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.

What is the InChIKey of 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The InChIKey is LINDFHMJHQRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H23FN2O.C21H24N2O.C20H20F3N3O/c1-11-7-14(22)5-6-15(11)20-18-12(2)23-24-16(18)8-13-9-21(3,4)10-17(25)19(13)20;2*1-11-5-6-14(22)8-15(11)20-18-12(2)23-24-16(18)7-13-9-21(3,4)10-17(25)19(13)20;1-11-14(6-5-7-15(11)22)20-18-12(2)23-24-16(18)8-13-9-21(3,4)10-17(25)19(13)20;1-12-7-5-6-8-15(12)20-18-13(2)22-23-16(18)9-14-10-21(3,4)11-17(24)19(14)20;1-10-16-14(26-25-10)6-11-7-19(2,3)8-15(27)17(11)18(16)12-9-24-5-4-13(12)20(21,22)23/h5-7,20H,8-10H2,1-4H3,(H,23,24);2*5-6,8,20H,7,9-10H2,1-4H3,(H,23,24);5-7,20H,8-10H2,1-4H3,(H,23,24);5-8,20H,9-11H2,1-4H3,(H,22,23);4-5,9,18H,6-8H2,1-3H3,(H,25,26).

What are the key properties of 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 2049.53 g/mol, XLogP of 27.06, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(4-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;bis(4-(5-fluoro-2-methylphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one);3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)-3-pyridinyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 159360823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).