3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C140H168N16O6 — CID 157130609

IUPAC3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cnccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ncccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCCC4)c3C2(C)c2ccccc2)C1.CCC(C)c1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.CCCc1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C26H32N2O.C25H30N2O.C24H30N2O.C23H28N2O.2C21H24N4O/c1-25(2)15-18-14-20-23(24(28-27-20)17-10-6-4-7-11-17)26(3,22(18)21(29)16-25)19-12-8-5-9-13-19;1-24(2)14-17-13-19-22(23(27-26-19)16-9-7-8-10-16)25(3,21(17)20(28)15-24)18-11-5-4-6-12-18;1-6-15(2)22-21-18(25-26-22)12-16-13-23(3,4)14-19(27)20(16)24(21,5)17-10-8-7-9-11-17;1-5-9-17-21-18(25-24-17)12-15-13-22(2,3)14-19(26)20(15)23(21,4)16-10-7-6-8-11-16;1-20(2)10-13-9-14-17(18(25-24-14)12-5-6-12)21(3,16(13)15(26)11-20)19-22-7-4-8-23-19;1-20(2)9-13-8-14-18(19(25-24-14)12-4-5-12)21(3,17(13)15(26)10-20)16-11-22-6-7-23-16/h5,8-9,12-13,17H,4,6-7,10-11,14-16H2,1-3H3,(H,27,28);4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,26,27);7-11,15H,6,12-14H2,1-5H3,(H,25,26);6-8,10-11H,5,9,12-14H2,1-4H3,(H,24,25);4,7-8,12H,5-6,9-11H2,1-3H3,(H,24,25);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25)
InChIKeyAJAHKJAFHAIYJA-UHFFFAOYSA-N
MW2170.99 g/mol
LogP29.25
Rot. Bonds14

About 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 157130609) has the molecular formula C140H168N16O6 and a molecular weight of 2170.99 g/mol. Its IUPAC name is 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID157130609
Molecular FormulaC140H168N16O6
Molecular Weight2170.99 g/mol
Exact Mass2169.33
IUPAC Name3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cnccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ncccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCCC4)c3C2(C)c2ccccc2)C1.CCC(C)c1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.CCCc1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C26H32N2O.C25H30N2O.C24H30N2O.C23H28N2O.2C21H24N4O/c1-25(2)15-18-14-20-23(24(28-27-20)17-10-6-4-7-11-17)26(3,22(18)21(29)16-25)19-12-8-5-9-13-19;1-24(2)14-17-13-19-22(23(27-26-19)16-9-7-8-10-16)25(3,21(17)20(28)15-24)18-11-5-4-6-12-18;1-6-15(2)22-21-18(25-26-22)12-16-13-23(3,4)14-19(27)20(16)24(21,5)17-10-8-7-9-11-17;1-5-9-17-21-18(25-24-17)12-15-13-22(2,3)14-19(26)20(15)23(21,4)16-10-7-6-8-11-16;1-20(2)10-13-9-14-17(18(25-24-14)12-5-6-12)21(3,16(13)15(26)11-20)19-22-7-4-8-23-19;1-20(2)9-13-8-14-18(19(25-24-14)12-4-5-12)21(3,17(13)15(26)10-20)16-11-22-6-7-23-16/h5,8-9,12-13,17H,4,6-7,10-11,14-16H2,1-3H3,(H,27,28);4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,26,27);7-11,15H,6,12-14H2,1-5H3,(H,25,26);6-8,10-11H,5,9,12-14H2,1-4H3,(H,24,25);4,7-8,12H,5-6,9-11H2,1-3H3,(H,24,25);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25)
InChIKeyAJAHKJAFHAIYJA-UHFFFAOYSA-N
XLogP29.25
TPSA326.06 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.99
LogP ≤ 529.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 157130609) is 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2cnccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC4)c3C2(C)c2ncccn2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCC4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CCCCC4)c3C2(C)c2ccccc2)C1.CCC(C)c1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.CCCc1n[nH]c2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is AJAHKJAFHAIYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O.C25H30N2O.C24H30N2O.C23H28N2O.2C21H24N4O/c1-25(2)15-18-14-20-23(24(28-27-20)17-10-6-4-7-11-17)26(3,22(18)21(29)16-25)19-12-8-5-9-13-19;1-24(2)14-17-13-19-22(23(27-26-19)16-9-7-8-10-16)25(3,21(17)20(28)15-24)18-11-5-4-6-12-18;1-6-15(2)22-21-18(25-26-22)12-16-13-23(3,4)14-19(27)20(16)24(21,5)17-10-8-7-9-11-17;1-5-9-17-21-18(25-24-17)12-15-13-22(2,3)14-19(26)20(15)23(21,4)16-10-7-6-8-11-16;1-20(2)10-13-9-14-17(18(25-24-14)12-5-6-12)21(3,16(13)15(26)11-20)19-22-7-4-8-23-19;1-20(2)9-13-8-14-18(19(25-24-14)12-4-5-12)21(3,17(13)15(26)10-20)16-11-22-6-7-23-16/h5,8-9,12-13,17H,4,6-7,10-11,14-16H2,1-3H3,(H,27,28);4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,26,27);7-11,15H,6,12-14H2,1-5H3,(H,25,26);6-8,10-11H,5,9,12-14H2,1-4H3,(H,24,25);4,7-8,12H,5-6,9-11H2,1-3H3,(H,24,25);6-7,11-12H,4-5,8-10H2,1-3H3,(H,24,25).
What are the key properties of 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 2170.99 g/mol, XLogP of 29.25, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclohexyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopentyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrazin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-pyrimidin-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;4,7,7-trimethyl-4-phenyl-3-propyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 157130609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).