4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C119H145F3N10O5 — CID 159390684

About 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 159390684) has the molecular formula C119H145F3N10O5 and a molecular weight of 1852.53 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• PubChem CID: 159390684
• Molecular Formula: C119H145F3N10O5
• Molecular Weight: 1852.53 g/mol
• Exact Mass: 1851.14
• IUPAC Name: 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• SMILES: CCC1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CCCC1(c2ccccc2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C(F)(F)F)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O
• InChI: InChI=1S/3C25H32N2O.C22H23F3N2O.C22H26N2O/c3*1-7-25(18-10-8-9-17(12-18)23(2,3)4)19-15-26-27-20(19)11-16-13-24(5,6)14-21(28)22(16)25;1-4-21(14-6-5-7-15(9-14)22(23,24)25)16-12-26-27-17(16)8-13-10-20(2,3)11-18(28)19(13)21;1-4-10-22(16-8-6-5-7-9-16)17-14-23-24-18(17)11-15-12-21(2,3)13-19(25)20(15)22/h3*8-10,12,15H,7,11,13-14H2,1-6H3,(H,26,27);5-7,9,12H,4,8,10-11H2,1-3H3,(H,26,27);5-9,14H,4,10-13H2,1-3H3,(H,23,24)/t2*25-;;21-;/m10.1./s1
• InChIKey: LMBMJJLDACZQJF-STWZNESASA-N
• XLogP: 27.04
• TPSA: 228.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1852.53
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The IUPAC name of 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 159390684) is 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

What is the SMILES notation for 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The canonical SMILES for 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CCC1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CCCC1(c2ccccc2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C(C)(C)C)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C(F)(F)F)c2)C2=C(Cc3[nH]ncc31)CC(C)(C)CC2=O.

What is the InChIKey of 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The InChIKey is LMBMJJLDACZQJF-STWZNESASA-N. The full InChI is InChI=1S/3C25H32N2O.C22H23F3N2O.C22H26N2O/c3*1-7-25(18-10-8-9-17(12-18)23(2,3)4)19-15-26-27-20(19)11-16-13-24(5,6)14-21(28)22(16)25;1-4-21(14-6-5-7-15(9-14)22(23,24)25)16-12-26-27-17(16)8-13-10-20(2,3)11-18(28)19(13)21;1-4-10-22(16-8-6-5-7-9-16)17-14-23-24-18(17)11-15-12-21(2,3)13-19(25)20(15)22/h3*8-10,12,15H,7,11,13-14H2,1-6H3,(H,26,27);5-7,9,12H,4,8,10-11H2,1-3H3,(H,26,27);5-9,14H,4,10-13H2,1-3H3,(H,23,24)/t2*25-;;21-;/m10.1./s1.

What are the key properties of 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 1852.53 g/mol, XLogP of 27.04, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-tert-butylphenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;7,7-dimethyl-4-phenyl-4-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-ethyl-7,7-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 159390684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).