4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C123H125ClF4N16O6 — CID 162126154

About 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 162126154) has the molecular formula C123H125ClF4N16O6 and a molecular weight of 2034.90 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• PubChem CID: 162126154
• Molecular Formula: C123H125ClF4N16O6
• Molecular Weight: 2034.90 g/mol
• Exact Mass: 2032.96
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• SMILES: Cc1[nH]nc2c1C(c1ccc(C#N)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(F)cc1Cl)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccn1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O
• InChI: InChI=1S/C21H21F3N2O.3C21H21N3O.C20H20ClFN2O.C19H21N3O/c1-11-17-15(26-25-11)8-13-9-20(2,3)10-16(27)18(13)19(17)12-4-6-14(7-5-12)21(22,23)24;1-12-18-16(24-23-12)9-14-10-21(2,3)11-17(25)19(14)20(18)13-6-5-7-15(8-13)22-4;1-12-18-16(24-23-12)9-13-10-21(2,3)11-17(25)19(13)20(18)14-7-5-6-8-15(14)22-4;1-12-18-16(24-23-12)8-15-9-21(2,3)10-17(25)19(15)20(18)14-6-4-13(11-22)5-7-14;1-10-17-15(24-23-10)6-11-8-20(2,3)9-16(25)18(11)19(17)13-5-4-12(22)7-14(13)21;1-11-16-14(22-21-11)8-12-9-19(2,3)10-15(23)17(12)18(16)13-6-4-5-7-20-13/h4-7,19H,8-10H2,1-3H3,(H,25,26);2*5-8,20H,9-11H2,1-3H3,(H,23,24);4-7,20H,8-10H2,1-3H3,(H,23,24);4-5,7,19H,6,8-9H2,1-3H3,(H,23,24);4-7,18H,8-10H2,1-3H3,(H,21,22)
• InChIKey: ZIBBZDOBOGMVJV-UHFFFAOYSA-N
• XLogP: 26.73
• TPSA: 319.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.90
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 162126154) is 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(c1ccc(C#N)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(C(F)(F)F)cc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccc(F)cc1Cl)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccn1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The InChIKey is ZIBBZDOBOGMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O.3C21H21N3O.C20H20ClFN2O.C19H21N3O/c1-11-17-15(26-25-11)8-13-9-20(2,3)10-16(27)18(13)19(17)12-4-6-14(7-5-12)21(22,23)24;1-12-18-16(24-23-12)9-14-10-21(2,3)11-17(25)19(14)20(18)13-6-5-7-15(8-13)22-4;1-12-18-16(24-23-12)9-13-10-21(2,3)11-17(25)19(13)20(18)14-7-5-6-8-15(14)22-4;1-12-18-16(24-23-12)8-15-9-21(2,3)10-17(25)19(15)20(18)14-6-4-13(11-22)5-7-14;1-10-17-15(24-23-10)6-11-8-20(2,3)9-16(25)18(11)19(17)13-5-4-12(22)7-14(13)21;1-11-16-14(22-21-11)8-12-9-19(2,3)10-15(23)17(12)18(16)13-6-4-5-7-20-13/h4-7,19H,8-10H2,1-3H3,(H,25,26);2*5-8,20H,9-11H2,1-3H3,(H,23,24);4-7,20H,8-10H2,1-3H3,(H,23,24);4-5,7,19H,6,8-9H2,1-3H3,(H,23,24);4-7,18H,8-10H2,1-3H3,(H,21,22).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 2034.90 g/mol, XLogP of 26.73, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(2-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-benzo[f]indazol-4-yl)benzonitrile;3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 162126154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).