4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C247H264ClF4N29O14 — CID 159999602

IUPAC4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[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(c1ccc3c(c1)OCO3)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.Cc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=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
InChIInChI=1S/C21H21F3N2O.3C21H21N3O.C21H22N2O3.4C21H24N2O.C20H20ClFN2O.2C19H21N3O/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;1-11-18-14(23-22-11)6-13-8-21(2,3)9-15(24)19(13)20(18)12-4-5-16-17(7-12)26-10-25-16;1-12-6-5-7-14(8-12)20-18-13(2)22-23-16(18)9-15-10-21(3,4)11-17(24)19(15)20;3*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;1-10-17-15(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/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);4-5,7,20H,6,8-10H2,1-3H3,(H,22,23);4*5-8,20H,9-11H2,1-4H3,(H,22,23);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)/t;;;;;;2*20-;;;;/m......10..../s1
InChIKeyOHZNGCASRNTJTR-IOLZXRPQSA-N
MW3974.46 g/mol
LogP51.64
Rot. Bonds12

About 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 159999602) has the molecular formula C247H264ClF4N29O14 and a molecular weight of 3974.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID159999602
Molecular FormulaC247H264ClF4N29O14
Molecular Weight3974.46 g/mol
Exact Mass3971.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[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(c1ccc3c(c1)OCO3)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.Cc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=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
InChIInChI=1S/C21H21F3N2O.3C21H21N3O.C21H22N2O3.4C21H24N2O.C20H20ClFN2O.2C19H21N3O/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;1-11-18-14(23-22-11)6-13-8-21(2,3)9-15(24)19(13)20(18)12-4-5-16-17(7-12)26-10-25-16;1-12-6-5-7-14(8-12)20-18-13(2)22-23-16(18)9-15-10-21(3,4)11-17(24)19(15)20;3*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;1-10-17-15(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/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);4-5,7,20H,6,8-10H2,1-3H3,(H,22,23);4*5-8,20H,9-11H2,1-4H3,(H,22,23);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)/t;;;;;;2*20-;;;;/m......10..../s1
InChIKeyOHZNGCASRNTJTR-IOLZXRPQSA-N
XLogP51.64
TPSA625.75 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003974.46
LogP ≤ 551.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 159999602) is 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;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-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;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(c1ccc3c(c1)OCO3)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.Cc1cccc(C2C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.Cc1ccccc1C1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1ccccc1[C@H]1C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=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-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is OHZNGCASRNTJTR-IOLZXRPQSA-N. The full InChI is InChI=1S/C21H21F3N2O.3C21H21N3O.C21H22N2O3.4C21H24N2O.C20H20ClFN2O.2C19H21N3O/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;1-11-18-14(23-22-11)6-13-8-21(2,3)9-15(24)19(13)20(18)12-4-5-16-17(7-12)26-10-25-16;1-12-6-5-7-14(8-12)20-18-13(2)22-23-16(18)9-15-10-21(3,4)11-17(24)19(15)20;3*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;1-10-17-15(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/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);4-5,7,20H,6,8-10H2,1-3H3,(H,22,23);4*5-8,20H,9-11H2,1-4H3,(H,22,23);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)/t;;;;;;2*20-;;;;/m......10..../s1.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 3974.46 g/mol, XLogP of 51.64, 12 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-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;3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(3-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4R)-3,7,7-trimethyl-4-(2-methylphenyl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;(4S)-3,7,7-trimethyl-4-(2-methylphenyl)-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;3,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 159999602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).