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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C121H125ClFN17O6 — CID 158130229

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-pyridin-3-yl-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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 158130229) has the molecular formula C121H125ClFN17O6 and a molecular weight of 1967.89 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-pyridin-3-yl-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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
• PubChem CID: 158130229
• Molecular Formula: C121H125ClFN17O6
• Molecular Weight: 1967.89 g/mol
• Exact Mass: 1965.97
• 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-pyridin-3-yl-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(F)cc1Cl)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccn1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cccnc1)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/3C21H21N3O.C20H20ClFN2O.2C19H21N3O/c1-12-18-16(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)7-13-8-19(2,3)9-15(23)17(13)18(16)12-5-4-6-20-10-12;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/h2*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);4-6,10,18H,7-9H2,1-3H3,(H,21,22);4-7,18H,8-10H2,1-3H3,(H,21,22)
• InChIKey: FSRKELZONRQQDP-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 332.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.89
LogP ≤ 5	25.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-pyridin-3-yl-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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 158130229) 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-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(F)cc1Cl)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1ccccn1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(c1cccnc1)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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?

The InChIKey is FSRKELZONRQQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H21N3O.C20H20ClFN2O.2C19H21N3O/c1-12-18-16(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)7-13-8-19(2,3)9-15(23)17(13)18(16)12-5-4-6-20-10-12;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/h2*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);4-6,10,18H,7-9H2,1-3H3,(H,21,22);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-pyridin-3-yl-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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 1967.89 g/mol, XLogP of 25.11, 6 rotatable bonds, 6 hydrogen bond donors, and 15 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-pyridin-3-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 158130229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).